[4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate

C34H30ClNO2 — CID 17258128

IUPAC[4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccc(Cl)cc3)c(C)c(C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)c2c1
InChIInChI=1S/C34H30ClNO2/c1-21-19-22(2)31-29(20-21)30(23(3)32(36-31)24-11-15-27(35)16-12-24)33(37)38-28-17-13-26(14-18-28)34(4,5)25-9-7-6-8-10-25/h6-20H,1-5H3
InChIKeyGESIFLNAVPZURJ-UHFFFAOYSA-N
MW520.07 g/mol
LogP9.03
Rot. Bonds5

About [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate

[4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate (PubChem CID 17258128) has the molecular formula C34H30ClNO2 and a molecular weight of 520.07 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
PubChem CID17258128
Molecular FormulaC34H30ClNO2
Molecular Weight520.07 g/mol
Exact Mass519.20
IUPAC Name[4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccc(Cl)cc3)c(C)c(C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)c2c1
InChIInChI=1S/C34H30ClNO2/c1-21-19-22(2)31-29(20-21)30(23(3)32(36-31)24-11-15-27(35)16-12-24)33(37)38-28-17-13-26(14-18-28)34(4,5)25-9-7-6-8-10-25/h6-20H,1-5H3
InChIKeyGESIFLNAVPZURJ-UHFFFAOYSA-N
XLogP9.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 19648426
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648142
(2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 19648476
N-(4-chlorophenyl)-3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxamide
CID 19648013
(2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 19648458
methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 19648439
quinolin-8-yl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
CID 19648374
2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
CID 19648393
N-(3-chlorophenyl)-2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 19647935
2-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 17261456
2-(4-chlorophenyl)-N-(2,3-dichlorophenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 19647942
N-(2,4-dichlorophenyl)-3,6,8-trimethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 19647837

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate (CID 17258128) is [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate is Cc1cc(C)c2nc(-c3ccc(Cl)cc3)c(C)c(C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)c2c1.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The InChIKey is GESIFLNAVPZURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClNO2/c1-21-19-22(2)31-29(20-21)30(23(3)32(36-31)24-11-15-27(35)16-12-24)33(37)38-28-17-13-26(14-18-28)34(4,5)25-9-7-6-8-10-25/h6-20H,1-5H3.
What are the key properties of [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate?
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate has a molecular weight of 520.07 g/mol, XLogP of 9.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate is sourced from PubChem (CID 17258128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).