1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea

C32H36ClN3O2 — CID 15035155

IUPAC1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C32H36ClN3O2/c1-18-13-19(2)28-22(14-18)27(21-11-9-10-12-25(21)33)26(17-34-28)36-30(38)35-20-15-23(31(3,4)5)29(37)24(16-20)32(6,7)8/h9-17,37H,1-8H3,(H2,35,36,38)
InChIKeyGHHZCUZAQLSWRH-UHFFFAOYSA-N
MW530.11 g/mol
LogP9.12
Rot. Bonds3

About 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea

1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea (PubChem CID 15035155) has the molecular formula C32H36ClN3O2 and a molecular weight of 530.11 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea
PubChem CID15035155
Molecular FormulaC32H36ClN3O2
Molecular Weight530.11 g/mol
Exact Mass529.25
IUPAC Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C32H36ClN3O2/c1-18-13-19(2)28-22(14-18)27(21-11-9-10-12-25(21)33)26(17-34-28)36-30(38)35-20-15-23(31(3,4)5)29(37)24(16-20)32(6,7)8/h9-17,37H,1-8H3,(H2,35,36,38)
InChIKeyGHHZCUZAQLSWRH-UHFFFAOYSA-N
XLogP9.12
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea (CID 15035155) is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea is Cc1cc(C)c2ncc(NC(=O)Nc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea?
The InChIKey is GHHZCUZAQLSWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O2/c1-18-13-19(2)28-22(14-18)27(21-11-9-10-12-25(21)33)26(17-34-28)36-30(38)35-20-15-23(31(3,4)5)29(37)24(16-20)32(6,7)8/h9-17,37H,1-8H3,(H2,35,36,38).
What are the key properties of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea?
1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)urea has a molecular weight of 530.11 g/mol, XLogP of 9.12, 3 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-(3,5-ditert-butyl-4-hydroxyphenyl)urea is sourced from PubChem (CID 15035155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).