3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid

C29H24ClNO4 — CID 163851693

IUPAC3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid
SMILESCO/C=C(/c1ccc(N(C)c2ccc(Cl)cc2)cc1)c1cc(Oc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C29H24ClNO4/c1-31(25-14-10-23(30)11-15-25)24-12-8-20(9-13-24)28(19-34-2)21-16-22(29(32)33)18-27(17-21)35-26-6-4-3-5-7-26/h3-19H,1-2H3,(H,32,33)/b28-19-
InChIKeyOUXMZOUQFKIMHK-USHMODERSA-N
MW485.97 g/mol
LogP7.63
Rot. Bonds8

About 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid

3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid (PubChem CID 163851693) has the molecular formula C29H24ClNO4 and a molecular weight of 485.97 g/mol. Its IUPAC name is 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid.

Molecular Properties

Compound Name3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid
PubChem CID163851693
Molecular FormulaC29H24ClNO4
Molecular Weight485.97 g/mol
Exact Mass485.14
IUPAC Name3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid
SMILESCO/C=C(/c1ccc(N(C)c2ccc(Cl)cc2)cc1)c1cc(Oc2ccccc2)cc(C(=O)O)c1
InChIInChI=1S/C29H24ClNO4/c1-31(25-14-10-23(30)11-15-25)24-12-8-20(9-13-24)28(19-34-2)21-16-22(29(32)33)18-27(17-21)35-26-6-4-3-5-7-26/h3-19H,1-2H3,(H,32,33)/b28-19-
InChIKeyOUXMZOUQFKIMHK-USHMODERSA-N
XLogP7.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate
CID 66628309
1-chloro-4-[1-(4-chlorophenyl)-2-methoxyethenyl]benzene
CID 157400104
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(3,4-difluorophenyl)sulfinylbenzoic acid
CID 46913592
3-iodo-5-phenoxybenzoic acid
CID 139966945
3-bromo-5-phenoxybenzoic acid
CID 102823557
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
methyl 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(phenylcarbamoyl)benzoate
CID 66628498
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-(4-hydroxy-N-methylanilino)benzoic acid
CID 91086381
4-phenoxybenzoic acid;hydrochloride
CID 70385625
benzoic acid;N-methyl-N-phenylaniline
CID 158055475

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid?
The IUPAC name of 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid (CID 163851693) is 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid.
What is the SMILES notation for 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid?
The canonical SMILES for 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid is CO/C=C(/c1ccc(N(C)c2ccc(Cl)cc2)cc1)c1cc(Oc2ccccc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid?
The InChIKey is OUXMZOUQFKIMHK-USHMODERSA-N. The full InChI is InChI=1S/C29H24ClNO4/c1-31(25-14-10-23(30)11-15-25)24-12-8-20(9-13-24)28(19-34-2)21-16-22(29(32)33)18-27(17-21)35-26-6-4-3-5-7-26/h3-19H,1-2H3,(H,32,33)/b28-19-.
What are the key properties of 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid?
3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid has a molecular weight of 485.97 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-[4-(4-chloro-N-methylanilino)phenyl]-2-methoxyethenyl]-5-phenoxybenzoic acid is sourced from PubChem (CID 163851693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).