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

C18H17ClN2O3 — CID 18798104

IUPAC4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCNc1ccc(/C=C(\C)C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C18H17ClN2O3/c1-11(9-12-3-6-14(20-2)7-4-12)17(22)21-16-10-13(19)5-8-15(16)18(23)24/h3-10,20H,1-2H3,(H,21,22)(H,23,24)/b11-9+
InChIKeyIRDNGHQIPVSEAC-PKNBQFBNSA-N
MW344.80 g/mol
LogP4.12
Rot. Bonds5

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

4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 18798104) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID18798104
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCNc1ccc(/C=C(\C)C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIInChI=1S/C18H17ClN2O3/c1-11(9-12-3-6-14(20-2)7-4-12)17(22)21-16-10-13(19)5-8-15(16)18(23)24/h3-10,20H,1-2H3,(H,21,22)(H,23,24)/b11-9+
InChIKeyIRDNGHQIPVSEAC-PKNBQFBNSA-N
XLogP4.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292200
(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
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
5-chloro-2-[[(E)-2-methyl-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292190
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
(E)-N-(5-chloro-2-methylphenyl)-3-(3,4-dimethoxyphenyl)-2-methylprop-2-enamide
CID 84575680
4-chloro-3-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292207
3-[[(E)-3-(4-bromophenyl)-2-methylprop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292249
(E)-N-(3,4-difluorophenyl)-2-methyl-3-phenylprop-2-enamide
CID 6140397
4-chloro-2-formamidobenzoic acid
CID 61146469

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid (CID 18798104) is 4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid is CNc1ccc(/C=C(\C)C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1.
What is the InChIKey of 4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is IRDNGHQIPVSEAC-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11(9-12-3-6-14(20-2)7-4-12)17(22)21-16-10-13(19)5-8-15(16)18(23)24/h3-10,20H,1-2H3,(H,21,22)(H,23,24)/b11-9+.
What are the key properties of 4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid?
4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 344.80 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 18798104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).