2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid

C16H11BrClNO3 — CID 54565649

IUPAC2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H11BrClNO3/c17-11-4-1-10(2-5-11)3-8-15(20)19-14-9-12(18)6-7-13(14)16(21)22/h1-9H,(H,19,20)(H,21,22)
InChIKeyZTPYZJWPCYUYJS-UHFFFAOYSA-N
MW380.63 g/mol
LogP4.45
Rot. Bonds4

About 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid

2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid (PubChem CID 54565649) has the molecular formula C16H11BrClNO3 and a molecular weight of 380.63 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
PubChem CID54565649
Molecular FormulaC16H11BrClNO3
Molecular Weight380.63 g/mol
Exact Mass378.96
IUPAC Name2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
SMILESO=C(C=Cc1ccc(Br)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H11BrClNO3/c17-11-4-1-10(2-5-11)3-8-15(20)19-14-9-12(18)6-7-13(14)16(21)22/h1-9H,(H,19,20)(H,21,22)
InChIKeyZTPYZJWPCYUYJS-UHFFFAOYSA-N
XLogP4.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406
(E)-3-(4-bromophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 1290272
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
(E)-N-(2-bromo-5-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 81271763
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 19168705
4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54441739

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid?
The IUPAC name of 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid (CID 54565649) is 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid is O=C(C=Cc1ccc(Br)cc1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid?
The InChIKey is ZTPYZJWPCYUYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO3/c17-11-4-1-10(2-5-11)3-8-15(20)19-14-9-12(18)6-7-13(14)16(21)22/h1-9H,(H,19,20)(H,21,22).
What are the key properties of 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid?
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid has a molecular weight of 380.63 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 54565649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).