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876131-18-9 | Carbamic acid, [4-(4-iodophenyl)-3-butynyl]-, phenylmethyl ester
CAS No: 876131-18-9 Catalog No: AG004P5Q MDL No:
Product Description
Catalog Number:
AG004P5Q
Chemical Name:
Carbamic acid, [4-(4-iodophenyl)-3-butynyl]-, phenylmethyl ester
CAS Number:
876131-18-9
Molecular Formula:
C18H16INO2
Molecular Weight:
405.2296
IUPAC Name:
benzyl N-[4-(4-iodophenyl)but-3-ynyl]carbamate
InChI:
InChI=1S/C18H16INO2/c19-17-11-9-15(10-12-17)6-4-5-13-20-18(21)22-14-16-7-2-1-3-8-16/h1-3,7-12H,5,13-14H2,(H,20,21)
InChI Key:
YKXGADRSTDFBKK-UHFFFAOYSA-N
SMILES:
O=C(OCc1ccccc1)NCCC#Cc1ccc(cc1)I
Properties
Complexity:
398
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.023g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
405.235g/mol
Monoisotopic Mass:
405.023g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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