4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid

C18H15ClN2O4 — CID 2895876

IUPAC4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(Cl)c(NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H15ClN2O4/c19-14-7-6-13(20-16(22)8-9-18(24)25)11-15(14)21-17(23)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyORTJPPGTMDZQLP-UHFFFAOYSA-N
MW358.78 g/mol
LogP3.10
Rot. Bonds6

About 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid

4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid (PubChem CID 2895876) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
PubChem CID2895876
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccc(Cl)c(NC(=O)Cc2ccccc2)c1
InChIInChI=1S/C18H15ClN2O4/c19-14-7-6-13(20-16(22)8-9-18(24)25)11-15(14)21-17(23)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,22)(H,21,23)(H,24,25)
InChIKeyORTJPPGTMDZQLP-UHFFFAOYSA-N
XLogP3.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.10
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

(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2278101
(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate
CID 2278100
N-[3-[(2-aminoacetyl)amino]-4-chlorophenyl]-2-phenylacetamide
CID 39184468
4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide
CID 82034414
(E)-4-[2-chloro-5-(methanesulfonamido)anilino]-4-oxobut-2-enoic acid
CID 60942059
3-(2,4-dichlorophenyl)-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 5139454
4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
(E)-4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 886533
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
CID 155104878

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid (CID 2895876) is 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccc(Cl)c(NC(=O)Cc2ccccc2)c1.
What is the InChIKey of 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid?
The InChIKey is ORTJPPGTMDZQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-14-7-6-13(20-16(22)8-9-18(24)25)11-15(14)21-17(23)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid?
4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid has a molecular weight of 358.78 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2895876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).