2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid

C16H11BrClNO3 — CID 23292169

IUPAC2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
SMILESO=C(/C=C/c1ccccc1Br)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H11BrClNO3/c17-13-4-2-1-3-10(13)5-8-15(20)19-14-9-11(18)6-7-12(14)16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-5+
InChIKeyNQCGXOUYNRZZGZ-VMPITWQZSA-N
MW380.63 g/mol
LogP4.45
Rot. Bonds4

About 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid (PubChem CID 23292169) has the molecular formula C16H11BrClNO3 and a molecular weight of 380.63 g/mol. Its IUPAC name is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
PubChem CID23292169
Molecular FormulaC16H11BrClNO3
Molecular Weight380.63 g/mol
Exact Mass378.96
IUPAC Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
SMILESO=C(/C=C/c1ccccc1Br)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H11BrClNO3/c17-13-4-2-1-3-10(13)5-8-15(20)19-14-9-11(18)6-7-12(14)16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-5+
InChIKeyNQCGXOUYNRZZGZ-VMPITWQZSA-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-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54441739
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide
CID 53329238
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
4-hydroxy-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]benzoic acid
CID 73175506
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
(E)-3-(2-bromophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358362
2-[3-(2-bromophenyl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 77003733
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid (CID 23292169) is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid is O=C(/C=C/c1ccccc1Br)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid?
The InChIKey is NQCGXOUYNRZZGZ-VMPITWQZSA-N. The full InChI is InChI=1S/C16H11BrClNO3/c17-13-4-2-1-3-10(13)5-8-15(20)19-14-9-11(18)6-7-12(14)16(21)22/h1-9H,(H,19,20)(H,21,22)/b8-5+.
What are the key properties of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid?
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-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-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 23292169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).