prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate

C29H24Cl2N2O4 — CID 10506495

IUPACprop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(C(N)=O)cc2)=CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H24Cl2N2O4/c1-2-15-37-29(36)26-21(25-22(30)9-6-10-23(25)31)16-24(19-11-13-20(14-12-19)27(32)34)33(28(26)35)17-18-7-4-3-5-8-18/h2-14,16,21,26H,1,15,17H2,(H2,32,34)
InChIKeyQHDWBBBWVJGNGH-UHFFFAOYSA-N
MW535.43 g/mol
LogP5.60
Rot. Bonds8

About prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate

prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate (PubChem CID 10506495) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate
PubChem CID10506495
Molecular FormulaC29H24Cl2N2O4
Molecular Weight535.43 g/mol
Exact Mass534.11
IUPAC Nameprop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(C(N)=O)cc2)=CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C29H24Cl2N2O4/c1-2-15-37-29(36)26-21(25-22(30)9-6-10-23(25)31)16-24(19-11-13-20(14-12-19)27(32)34)33(28(26)35)17-18-7-4-3-5-8-18/h2-14,16,21,26H,1,15,17H2,(H2,32,34)
InChIKeyQHDWBBBWVJGNGH-UHFFFAOYSA-N
XLogP5.60
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.43
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate (CID 10506495) is prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(C(N)=O)cc2)=CC1c1c(Cl)cccc1Cl.
What is the InChIKey of prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate?
The InChIKey is QHDWBBBWVJGNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c1-2-15-37-29(36)26-21(25-22(30)9-6-10-23(25)31)16-24(19-11-13-20(14-12-19)27(32)34)33(28(26)35)17-18-7-4-3-5-8-18/h2-14,16,21,26H,1,15,17H2,(H2,32,34).
What are the key properties of prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate?
prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate has a molecular weight of 535.43 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-benzyl-6-(4-carbamoylphenyl)-4-(2,6-dichlorophenyl)-2-oxo-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10506495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).