4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid

C18H16ClNO3 — CID 23292207

IUPAC4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc(C)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C18H16ClNO3/c1-11-3-5-13(6-4-11)9-12(2)17(21)20-16-10-14(18(22)23)7-8-15(16)19/h3-10H,1-2H3,(H,20,21)(H,22,23)/b12-9+
InChIKeyUYTREYSCBJEGNB-FMIVXFBMSA-N
MW329.78 g/mol
LogP4.39
Rot. Bonds4

About 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid

4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 23292207) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID23292207
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc(C)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C18H16ClNO3/c1-11-3-5-13(6-4-11)9-12(2)17(21)20-16-10-14(18(22)23)7-8-15(16)19/h3-10H,1-2H3,(H,20,21)(H,22,23)/b12-9+
InChIKeyUYTREYSCBJEGNB-FMIVXFBMSA-N
XLogP4.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292249
4-chloro-3-[[(E)-2-methyl-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292132
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
4-chloro-3-[[2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 43235603
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
(E)-N-(5-acetyl-2-methylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 110618434
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6213837
(E)-N-(5-chloro-2-methylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 6261301
3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-4-chlorobenzoic acid
CID 8973463

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid (CID 23292207) is 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccc(C)cc1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is UYTREYSCBJEGNB-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-11-3-5-13(6-4-11)9-12(2)17(21)20-16-10-14(18(22)23)7-8-15(16)19/h3-10H,1-2H3,(H,20,21)(H,22,23)/b12-9+.
What are the key properties of 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid?
4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 329.78 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).