2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid

C17H13BrClNO3 — CID 68881859

IUPAC2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
SMILESC/C(=C/C(=O)Nc1ccccc1C(=O)O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H13BrClNO3/c1-10(11-6-7-13(18)14(19)9-11)8-16(21)20-15-5-3-2-4-12(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8-
InChIKeyJHLNVVMCACUUJA-NTMALXAHSA-N
MW394.65 g/mol
LogP4.84
Rot. Bonds4

About 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid

2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid (PubChem CID 68881859) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
PubChem CID68881859
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
SMILESC/C(=C/C(=O)Nc1ccccc1C(=O)O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H13BrClNO3/c1-10(11-6-7-13(18)14(19)9-11)8-16(21)20-15-5-3-2-4-12(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8-
InChIKeyJHLNVVMCACUUJA-NTMALXAHSA-N
XLogP4.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.84
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

2-[3-(4-ethynylphenyl)but-2-enoylamino]benzoic acid
CID 90770436
2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid
CID 151020051
3-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybenzoic acid
CID 104832839
5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
CID 85040490
2-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 63194782
2-[[(Z)-3-(2-oxochromen-3-yl)but-2-enoyl]amino]benzoic acid
CID 22724800
2-[[2-(4-bromo-3-chloro-N-methylanilino)acetyl]amino]benzoic acid
CID 11418093
2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid
CID 22724667
CID 170843062
CID 170843062
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 22724758
methyl 2-[3-(1-benzothiophen-5-yl)but-2-enoylamino]benzoate
CID 73462090

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid (CID 68881859) is 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid is C/C(=C/C(=O)Nc1ccccc1C(=O)O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid?
The InChIKey is JHLNVVMCACUUJA-NTMALXAHSA-N. The full InChI is InChI=1S/C17H13BrClNO3/c1-10(11-6-7-13(18)14(19)9-11)8-16(21)20-15-5-3-2-4-12(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8-.
What are the key properties of 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid?
2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid has a molecular weight of 394.65 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 68881859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).