4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid

C23H16BrNO4 — CID 164824130

IUPAC4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
SMILESO=C(/C=C/c1cccc(Br)c1)Oc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H16BrNO4/c24-19-3-1-2-16(14-19)6-13-22(26)29-21-11-4-17(5-12-21)15-25-20-9-7-18(8-10-20)23(27)28/h1-15H,(H,27,28)/b13-6+,25-15+
InChIKeyGMSWLJCVWFQIKY-ZDXYVKDXSA-N
MW450.29 g/mol
LogP5.52
Rot. Bonds6

About 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid

4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid (PubChem CID 164824130) has the molecular formula C23H16BrNO4 and a molecular weight of 450.29 g/mol. Its IUPAC name is 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
PubChem CID164824130
Molecular FormulaC23H16BrNO4
Molecular Weight450.29 g/mol
Exact Mass449.03
IUPAC Name4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
SMILESO=C(/C=C/c1cccc(Br)c1)Oc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H16BrNO4/c24-19-3-1-2-16(14-19)6-13-22(26)29-21-11-4-17(5-12-21)15-25-20-9-7-18(8-10-20)23(27)28/h1-15H,(H,27,28)/b13-6+,25-15+
InChIKeyGMSWLJCVWFQIKY-ZDXYVKDXSA-N
XLogP5.52
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.29
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824152
[4-[(E)-hydroxyiminomethyl]phenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824167
4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824283
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
CID 164824115
[4-[[2-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 46501628
[2-chloro-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824240
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
[4-[(Z)-[[2-(3-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6005273
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid (CID 164824130) is 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid is O=C(/C=C/c1cccc(Br)c1)Oc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
The InChIKey is GMSWLJCVWFQIKY-ZDXYVKDXSA-N. The full InChI is InChI=1S/C23H16BrNO4/c24-19-3-1-2-16(14-19)6-13-22(26)29-21-11-4-17(5-12-21)15-25-20-9-7-18(8-10-20)23(27)28/h1-15H,(H,27,28)/b13-6+,25-15+.
What are the key properties of 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid?
4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid has a molecular weight of 450.29 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 164824130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).