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

C18H16ClNO3 — CID 23292200

IUPAC4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1C)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C18H16ClNO3/c1-11-5-3-4-6-13(11)9-12(2)17(21)20-16-10-14(19)7-8-15(16)18(22)23/h3-10H,1-2H3,(H,20,21)(H,22,23)/b12-9+
InChIKeyDRTZGPKVYSEDJI-FMIVXFBMSA-N
MW329.78 g/mol
LogP4.39
Rot. Bonds4

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

4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 23292200) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID23292200
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccccc1C)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C18H16ClNO3/c1-11-5-3-4-6-13(11)9-12(2)17(21)20-16-10-14(19)7-8-15(16)18(22)23/h3-10H,1-2H3,(H,20,21)(H,22,23)/b12-9+
InChIKeyDRTZGPKVYSEDJI-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

4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18798104
(E)-N-(5-chloro-2-methylphenyl)-2-methyl-3-phenylprop-2-enamide
CID 6261301
2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid
CID 58994734
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
4-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 14550445
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-4-chlorobenzoic acid
CID 79981518
4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54441739
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid (CID 23292200) is 4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccccc1C)C(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is DRTZGPKVYSEDJI-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-11-5-3-4-6-13(11)9-12(2)17(21)20-16-10-14(19)7-8-15(16)18(22)23/h3-10H,1-2H3,(H,20,21)(H,22,23)/b12-9+.
What are the key properties of 4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid?
4-chloro-2-[[(E)-2-methyl-3-(2-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-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).