1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione

C24H21ClN2O4 — CID 25067949

IUPAC1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)c2cc(Cc3cccc([N+](=O)[O-])c3)c(=O)n(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H21ClN2O4/c1-24(2)13-21-20(22(28)14-24)12-16(10-15-4-3-5-19(11-15)27(30)31)23(29)26(21)18-8-6-17(25)7-9-18/h3-9,11-12H,10,13-14H2,1-2H3
InChIKeyBPRWMBITOTWSOQ-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.14
Rot. Bonds4

About 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione

1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione (PubChem CID 25067949) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione
PubChem CID25067949
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione
SMILESCC1(C)CC(=O)c2cc(Cc3cccc([N+](=O)[O-])c3)c(=O)n(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C24H21ClN2O4/c1-24(2)13-21-20(22(28)14-24)12-16(10-15-4-3-5-19(11-15)27(30)31)23(29)26(21)18-8-6-17(25)7-9-18/h3-9,11-12H,10,13-14H2,1-2H3
InChIKeyBPRWMBITOTWSOQ-UHFFFAOYSA-N
XLogP5.14
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione?
The IUPAC name of 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione (CID 25067949) is 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione?
The canonical SMILES for 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione is CC1(C)CC(=O)c2cc(Cc3cccc([N+](=O)[O-])c3)c(=O)n(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione?
The InChIKey is BPRWMBITOTWSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-24(2)13-21-20(22(28)14-24)12-16(10-15-4-3-5-19(11-15)27(30)31)23(29)26(21)18-8-6-17(25)7-9-18/h3-9,11-12H,10,13-14H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione?
1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione has a molecular weight of 436.90 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-7,7-dimethyl-3-[(3-nitrophenyl)methyl]-6,8-dihydroquinoline-2,5-dione is sourced from PubChem (CID 25067949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).