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

C30H32ClN3O — CID 10074129

IUPAC1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3c(C(C)C)cccc3C(C)C)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C30H32ClN3O/c1-17(2)21-11-9-12-22(18(3)4)29(21)34-30(35)33-26-16-32-28-20(6)14-19(5)15-24(28)27(26)23-10-7-8-13-25(23)31/h7-18H,1-6H3,(H2,33,34,35)
InChIKeyLRZCGUKHIAQMQY-UHFFFAOYSA-N
MW486.06 g/mol
LogP9.06
Rot. Bonds5

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

1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10074129) has the molecular formula C30H32ClN3O and a molecular weight of 486.06 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10074129
Molecular FormulaC30H32ClN3O
Molecular Weight486.06 g/mol
Exact Mass485.22
IUPAC Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3c(C(C)C)cccc3C(C)C)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C30H32ClN3O/c1-17(2)21-11-9-12-22(18(3)4)29(21)34-30(35)33-26-16-32-28-20(6)14-19(5)15-24(28)27(26)23-10-7-8-13-25(23)31/h7-18H,1-6H3,(H2,33,34,35)
InChIKeyLRZCGUKHIAQMQY-UHFFFAOYSA-N
XLogP9.06
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10074129) is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is Cc1cc(C)c2ncc(NC(=O)Nc3c(C(C)C)cccc3C(C)C)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is LRZCGUKHIAQMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O/c1-17(2)21-11-9-12-22(18(3)4)29(21)34-30(35)33-26-16-32-28-20(6)14-19(5)15-24(28)27(26)23-10-7-8-13-25(23)31/h7-18H,1-6H3,(H2,33,34,35).
What are the key properties of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 486.06 g/mol, XLogP of 9.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10074129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).