N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide

C28H30N2O4 — CID 4873639

IUPACN-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C28H30N2O4/c1-16(2)19-13-22(17(3)11-24(19)31)29-26(33)21-12-20-23(14-28(4,5)15-25(20)32)30(27(21)34)18-9-7-6-8-10-18/h6-13,16,31H,14-15H2,1-5H3,(H,29,33)
InChIKeyFZFUPBJEAYCVOD-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.38
Rot. Bonds4

About N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide

N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide (PubChem CID 4873639) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide
PubChem CID4873639
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC NameN-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C28H30N2O4/c1-16(2)19-13-22(17(3)11-24(19)31)29-26(33)21-12-20-23(14-28(4,5)15-25(20)32)30(27(21)34)18-9-7-6-8-10-18/h6-13,16,31H,14-15H2,1-5H3,(H,29,33)
InChIKeyFZFUPBJEAYCVOD-UHFFFAOYSA-N
XLogP5.38
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide (CID 4873639) is N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide is Cc1cc(O)c(C(C)C)cc1NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O.
What is the InChIKey of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide?
The InChIKey is FZFUPBJEAYCVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-16(2)19-13-22(17(3)11-24(19)31)29-26(33)21-12-20-23(14-28(4,5)15-25(20)32)30(27(21)34)18-9-7-6-8-10-18/h6-13,16,31H,14-15H2,1-5H3,(H,29,33).
What are the key properties of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide?
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide is sourced from PubChem (CID 4873639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).