[4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate

C22H19BrClNO3 — CID 90846641

IUPAC[4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate
SMILESO=C(NCCc1ccc(CO)cc1Br)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19BrClNO3/c23-21-13-15(14-26)1-2-18(21)11-12-25-22(27)28-20-9-5-17(6-10-20)16-3-7-19(24)8-4-16/h1-10,13,26H,11-12,14H2,(H,25,27)
InChIKeyFZRJBYALGJMWMP-UHFFFAOYSA-N
MW460.76 g/mol
LogP5.59
Rot. Bonds6

About [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate

[4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate (PubChem CID 90846641) has the molecular formula C22H19BrClNO3 and a molecular weight of 460.76 g/mol. Its IUPAC name is [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate
PubChem CID90846641
Molecular FormulaC22H19BrClNO3
Molecular Weight460.76 g/mol
Exact Mass459.02
IUPAC Name[4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate
SMILESO=C(NCCc1ccc(CO)cc1Br)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H19BrClNO3/c23-21-13-15(14-26)1-2-18(21)11-12-25-22(27)28-20-9-5-17(6-10-20)16-3-7-19(24)8-4-16/h1-10,13,26H,11-12,14H2,(H,25,27)
InChIKeyFZRJBYALGJMWMP-UHFFFAOYSA-N
XLogP5.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.76
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-chlorophenyl)phenyl] N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 91518898
[4-(4-chlorophenyl)phenyl] N-[2-[4-(bromomethyl)phenyl]ethyl]carbamate
CID 91140586
[4-(4-chlorophenyl)phenyl] N-[2-(3-bromo-2-methyl-4-pyrrolidin-1-ylphenyl)ethyl]carbamate
CID 91339855
[4-(4-bromophenyl)phenyl] N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]carbamate
CID 90758353
N-[2-(2-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 166424763
[4-(3-aminopropyl)-3-bromophenyl]methanol
CID 84802538
[4-(hydroxymethyl)phenyl] N-[(4-methylphenyl)methyl]carbamate
CID 21130773
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
(4-methylphenyl) N-(2-phenylethyl)carbamate
CID 10801006
2-(2-bromo-4,5-dimethoxyphenyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 9211024
2-bromo-N-[2-(4-chlorophenyl)ethyl]-5-methoxybenzamide
CID 27646500
(4-phenylphenyl) N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 177382635

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate?
The IUPAC name of [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate (CID 90846641) is [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate?
The canonical SMILES for [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate is O=C(NCCc1ccc(CO)cc1Br)Oc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate?
The InChIKey is FZRJBYALGJMWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClNO3/c23-21-13-15(14-26)1-2-18(21)11-12-25-22(27)28-20-9-5-17(6-10-20)16-3-7-19(24)8-4-16/h1-10,13,26H,11-12,14H2,(H,25,27).
What are the key properties of [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate?
[4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate has a molecular weight of 460.76 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)phenyl] N-[2-[2-bromo-4-(hydroxymethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 90846641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).