3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid

C17H16ClNO2 — CID 17058326

IUPAC3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-12-4-7-14(17(20)21)11-16(12)19-10-2-3-13-5-8-15(18)9-6-13/h2-9,11,19H,10H2,1H3,(H,20,21)/b3-2+
InChIKeyVIFGIFULDPHAOG-NSCUHMNNSA-N
MW301.77 g/mol
LogP4.47
Rot. Bonds5

About 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid

3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid (PubChem CID 17058326) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid
PubChem CID17058326
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-12-4-7-14(17(20)21)11-16(12)19-10-2-3-13-5-8-15(18)9-6-13/h2-9,11,19H,10H2,1H3,(H,20,21)/b3-2+
InChIKeyVIFGIFULDPHAOG-NSCUHMNNSA-N
XLogP4.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(Z)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methoxybenzoic acid
CID 98339863
4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid
CID 17058701
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334
3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid
CID 107445147
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
3-(5-chloro-2-methylanilino)-4-fluorobenzoic acid
CID 82536296
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline
CID 81429643
4-amino-3-(5-chloro-2-methylanilino)benzoic acid
CID 82790344
3-chloro-4-methyl-N-(3-phenylprop-2-enyl)aniline
CID 73471536
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid (CID 17058326) is 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid?
The InChIKey is VIFGIFULDPHAOG-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-12-4-7-14(17(20)21)11-16(12)19-10-2-3-13-5-8-15(18)9-6-13/h2-9,11,19H,10H2,1H3,(H,20,21)/b3-2+.
What are the key properties of 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid?
3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid has a molecular weight of 301.77 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 17058326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).