(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate

C18H14ClN2O4- — CID 2278100

IUPAC(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=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)/p-1/b9-8-
InChIKeyORTJPPGTMDZQLP-HJWRWDBZSA-M
MW357.77 g/mol
LogP1.77
Rot. Bonds6

About (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate

(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate (PubChem CID 2278100) has the molecular formula C18H14ClN2O4- and a molecular weight of 357.77 g/mol. Its IUPAC name is (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate
PubChem CID2278100
Molecular FormulaC18H14ClN2O4-
Molecular Weight357.77 g/mol
Exact Mass357.06
IUPAC Name(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate
SMILESO=C([O-])/C=C\C(=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)/p-1/b9-8-
InChIKeyORTJPPGTMDZQLP-HJWRWDBZSA-M
XLogP1.77
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2895876
(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoic acid
CID 2278101
N-[3-[(2-aminoacetyl)amino]-4-chlorophenyl]-2-phenylacetamide
CID 39184468
4-(3,4-dichloroanilino)-4-oxobut-2-enoate
CID 4065684
3-amino-N-[2-chloro-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]propanamide
CID 82034414
3-(2,4-dichlorophenyl)-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 5139454
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
4-[5-(butanoylamino)-2-chloroanilino]-4-oxobut-2-enoic acid
CID 53407462
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803
(E)-3-phenyl-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 17102397
N-[2-fluoro-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-2-phenylacetamide
CID 87006955
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-phenylacetamide
CID 2449630

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate?
The IUPAC name of (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate (CID 2278100) is (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate.
What is the SMILES notation for (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate?
The canonical SMILES for (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate is O=C([O-])/C=C\C(=O)Nc1ccc(Cl)c(NC(=O)Cc2ccccc2)c1.
What is the InChIKey of (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate?
The InChIKey is ORTJPPGTMDZQLP-HJWRWDBZSA-M. 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)/p-1/b9-8-.
What are the key properties of (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate?
(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate has a molecular weight of 357.77 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate is sourced from PubChem (CID 2278100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).