4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid

C24H17BrClNO5 — CID 164824115

IUPAC4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
SMILESCOc1cc(/C=N/c2ccc(C(=O)O)cc2)cc(Cl)c1OC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C24H17BrClNO5/c1-31-21-13-16(14-27-19-9-5-17(6-10-19)24(29)30)12-20(26)23(21)32-22(28)11-4-15-2-7-18(25)8-3-15/h2-14H,1H3,(H,29,30)/b11-4+,27-14+
InChIKeyRIRMHXWIOGDTTD-NXYHMFNQSA-N
MW514.76 g/mol
LogP6.18
Rot. Bonds7

About 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid

4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid (PubChem CID 164824115) has the molecular formula C24H17BrClNO5 and a molecular weight of 514.76 g/mol. Its IUPAC name is 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
PubChem CID164824115
Molecular FormulaC24H17BrClNO5
Molecular Weight514.76 g/mol
Exact Mass513.00
IUPAC Name4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
SMILESCOc1cc(/C=N/c2ccc(C(=O)O)cc2)cc(Cl)c1OC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C24H17BrClNO5/c1-31-21-13-16(14-27-19-9-5-17(6-10-19)24(29)30)12-20(26)23(21)32-22(28)11-4-15-2-7-18(25)8-3-15/h2-14H,1H3,(H,29,30)/b11-4+,27-14+
InChIKeyRIRMHXWIOGDTTD-NXYHMFNQSA-N
XLogP6.18
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]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

[2-chloro-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824240
4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824283
[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233950
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate
CID 164824176
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 164824274
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate
CID 174233941
2-[[3-chloro-5-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylbutanoic acid
CID 164824302
1-(4-bromophenyl)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 5216998
4-[[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824130
4-[[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824152
2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824275
4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 84901065

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid (CID 164824115) is 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid is COc1cc(/C=N/c2ccc(C(=O)O)cc2)cc(Cl)c1OC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid?
The InChIKey is RIRMHXWIOGDTTD-NXYHMFNQSA-N. The full InChI is InChI=1S/C24H17BrClNO5/c1-31-21-13-16(14-27-19-9-5-17(6-10-19)24(29)30)12-20(26)23(21)32-22(28)11-4-15-2-7-18(25)8-3-15/h2-14H,1H3,(H,29,30)/b11-4+,27-14+.
What are the key properties of 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid?
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid has a molecular weight of 514.76 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid is sourced from PubChem (CID 164824115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).