3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid

C17H16ClNO3 — CID 98339863

IUPAC3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC/C=C\c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-16-9-6-13(17(20)21)11-15(16)19-10-2-3-12-4-7-14(18)8-5-12/h2-9,11,19H,10H2,1H3,(H,20,21)/b3-2-
InChIKeyBGYPAGUUJSQQSF-IHWYPQMZSA-N
MW317.77 g/mol
LogP4.17
Rot. Bonds6

About 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid

3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid (PubChem CID 98339863) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid
PubChem CID98339863
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC/C=C\c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO3/c1-22-16-9-6-13(17(20)21)11-15(16)19-10-2-3-12-4-7-14(18)8-5-12/h2-9,11,19H,10H2,1H3,(H,20,21)/b3-2-
InChIKeyBGYPAGUUJSQQSF-IHWYPQMZSA-N
XLogP4.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid
CID 17058701
3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid
CID 17058326
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-methoxybenzoic acid
CID 28677113
3-(3,5-dichloroanilino)-4-methoxybenzoic acid
CID 18626152
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4-hydroxybenzoic acid
CID 108753921
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058730
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid (CID 98339863) is 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC/C=C\c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid?
The InChIKey is BGYPAGUUJSQQSF-IHWYPQMZSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-22-16-9-6-13(17(20)21)11-15(16)19-10-2-3-12-4-7-14(18)8-5-12/h2-9,11,19H,10H2,1H3,(H,20,21)/b3-2-.
What are the key properties of 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid?
3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid has a molecular weight of 317.77 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 98339863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).