(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid

C27H24N2O4 — CID 46879132

IUPAC(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid
SMILESCC1CC(N(C(=O)/C=C/C(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H24N2O4/c1-19-18-24(29(21-12-6-3-7-13-21)25(30)16-17-26(31)32)22-14-8-9-15-23(22)28(19)27(33)20-10-4-2-5-11-20/h2-17,19,24H,18H2,1H3,(H,31,32)/b17-16+
InChIKeyFCEVNEIFHZUWND-WUKNDPDISA-N
MW440.50 g/mol
LogP4.84
Rot. Bonds5

About (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid

(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid (PubChem CID 46879132) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid
PubChem CID46879132
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid
SMILESCC1CC(N(C(=O)/C=C/C(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C27H24N2O4/c1-19-18-24(29(21-12-6-3-7-13-21)25(30)16-17-26(31)32)22-14-8-9-15-23(22)28(19)27(33)20-10-4-2-5-11-20/h2-17,19,24H,18H2,1H3,(H,31,32)/b17-16+
InChIKeyFCEVNEIFHZUWND-WUKNDPDISA-N
XLogP4.84
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid
CID 69427262
(E)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide
CID 40838810
N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 69427096
N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 21100551
(E)-N-[1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide;propan-2-ol
CID 44656141
(E)-N-[(2R,4R)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide
CID 7592871
(E)-N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N,3-diphenylprop-2-enamide
CID 40911288
N-[(2R,4S)-1-(4-bromobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
CID 21093039
(E)-N-[(2R,4R)-2-methyl-1-(4-propylbenzoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-(4-nitrophenyl)-N-phenylprop-2-enamide
CID 92853055
N-[(2S,4S)-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 7097678
N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 19576143
N-[(2S,4R)-1-benzoyl-6-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 69430884

Frequently Asked Questions

What is the IUPAC name of (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid (CID 46879132) is (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid is CC1CC(N(C(=O)/C=C/C(=O)O)c2ccccc2)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid?
The InChIKey is FCEVNEIFHZUWND-WUKNDPDISA-N. The full InChI is InChI=1S/C27H24N2O4/c1-19-18-24(29(21-12-6-3-7-13-21)25(30)16-17-26(31)32)22-14-8-9-15-23(22)28(19)27(33)20-10-4-2-5-11-20/h2-17,19,24H,18H2,1H3,(H,31,32)/b17-16+.
What are the key properties of (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid?
(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 46879132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).