ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate

C29H25ClN2O4 — CID 102316121

IUPACethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2)C(=O)C(C(=O)/C=C/c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H25ClN2O4/c1-2-36-29(35)26-24(20-14-16-21(30)17-15-20)25(23(33)18-13-19-9-5-3-6-10-19)28(34)32(27(26)31)22-11-7-4-8-12-22/h3-18,24-25H,2,31H2,1H3/b18-13+
InChIKeyXGMLKQKLRJQVIL-QGOAFFKASA-N
MW500.98 g/mol
LogP5.10
Rot. Bonds7

About ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate

ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 102316121) has the molecular formula C29H25ClN2O4 and a molecular weight of 500.98 g/mol. Its IUPAC name is ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID102316121
Molecular FormulaC29H25ClN2O4
Molecular Weight500.98 g/mol
Exact Mass500.15
IUPAC Nameethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(N)N(c2ccccc2)C(=O)C(C(=O)/C=C/c2ccccc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H25ClN2O4/c1-2-36-29(35)26-24(20-14-16-21(30)17-15-20)25(23(33)18-13-19-9-5-3-6-10-19)28(34)32(27(26)31)22-11-7-4-8-12-22/h3-18,24-25H,2,31H2,1H3/b18-13+
InChIKeyXGMLKQKLRJQVIL-QGOAFFKASA-N
XLogP5.10
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate (CID 102316121) is ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(N)N(c2ccccc2)C(=O)C(C(=O)/C=C/c2ccccc2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is XGMLKQKLRJQVIL-QGOAFFKASA-N. The full InChI is InChI=1S/C29H25ClN2O4/c1-2-36-29(35)26-24(20-14-16-21(30)17-15-20)25(23(33)18-13-19-9-5-3-6-10-19)28(34)32(27(26)31)22-11-7-4-8-12-22/h3-18,24-25H,2,31H2,1H3/b18-13+.
What are the key properties of ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 500.98 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-(4-chlorophenyl)-2-oxo-1-phenyl-3-[(E)-3-phenylprop-2-enoyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 102316121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).