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102402-47-1 | 2H-1-Benzopyran-2-one, 7-[3-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]propoxy]-3-(hydroxymethyl)-4-methyl-
CAS No: 102402-47-1 Catalog No: AG0007D5 MDL No:
Product Description
Catalog Number:
AG0007D5
Chemical Name:
2H-1-Benzopyran-2-one, 7-[3-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]propoxy]-3-(hydroxymethyl)-4-methyl-
CAS Number:
102402-47-1
Molecular Formula:
C25H29ClN2O4
Molecular Weight:
456.9618
IUPAC Name:
7-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propoxy]-3-(hydroxymethyl)-4-methylchromen-2-one
InChI:
InChI=1S/C25H29ClN2O4/c1-18-22-8-7-21(15-24(22)32-25(30)23(18)17-29)31-14-2-9-27-10-12-28(13-11-27)16-19-3-5-20(26)6-4-19/h3-8,15,29H,2,9-14,16-17H2,1H3
InChI Key:
KSEGSVAXULZZCC-UHFFFAOYSA-N
SMILES:
OCc1c(=O)oc2c(c1C)ccc(c2)OCCCN1CCN(CC1)Cc1ccc(cc1)Cl
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
456.182g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
456.967g/mol
Monoisotopic Mass:
456.182g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
62.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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