1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea

C30H32ClN3O2 — CID 15035167

IUPAC1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3cc(C(C)C)c(O)c(C(C)C)c3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C30H32ClN3O2/c1-16(2)22-13-20(14-23(17(3)4)29(22)35)33-30(36)34-26-15-32-28-19(6)11-18(5)12-24(28)27(26)21-9-7-8-10-25(21)31/h7-17,35H,1-6H3,(H2,33,34,36)
InChIKeyLPOPKNZONXDRJH-UHFFFAOYSA-N
MW502.06 g/mol
LogP8.77
Rot. Bonds5

About 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea

1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea (PubChem CID 15035167) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea
PubChem CID15035167
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3cc(C(C)C)c(O)c(C(C)C)c3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C30H32ClN3O2/c1-16(2)22-13-20(14-23(17(3)4)29(22)35)33-30(36)34-26-15-32-28-19(6)11-18(5)12-24(28)27(26)21-9-7-8-10-25(21)31/h7-17,35H,1-6H3,(H2,33,34,36)
InChIKeyLPOPKNZONXDRJH-UHFFFAOYSA-N
XLogP8.77
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea (CID 15035167) is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea is Cc1cc(C)c2ncc(NC(=O)Nc3cc(C(C)C)c(O)c(C(C)C)c3)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea?
The InChIKey is LPOPKNZONXDRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-16(2)22-13-20(14-23(17(3)4)29(22)35)33-30(36)34-26-15-32-28-19(6)11-18(5)12-24(28)27(26)21-9-7-8-10-25(21)31/h7-17,35H,1-6H3,(H2,33,34,36).
What are the key properties of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea?
1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea has a molecular weight of 502.06 g/mol, XLogP of 8.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 15035167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).