2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline

C27H30ClN — CID 141309286

IUPAC2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline
SMILESCC(C)(C)c1ccc(-c2cccc(C3Nc4ccc(Cl)cc4CC3(C)C)c2)cc1
InChIInChI=1S/C27H30ClN/c1-26(2,3)22-11-9-18(10-12-22)19-7-6-8-20(15-19)25-27(4,5)17-21-16-23(28)13-14-24(21)29-25/h6-16,25,29H,17H2,1-5H3
InChIKeyOVFQIRGVHSECQR-UHFFFAOYSA-N
MW404.00 g/mol
LogP8.04
Rot. Bonds2

About 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline

2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline (PubChem CID 141309286) has the molecular formula C27H30ClN and a molecular weight of 404.00 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline.

Molecular Properties

Compound Name2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline
PubChem CID141309286
Molecular FormulaC27H30ClN
Molecular Weight404.00 g/mol
Exact Mass403.21
IUPAC Name2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline
SMILESCC(C)(C)c1ccc(-c2cccc(C3Nc4ccc(Cl)cc4CC3(C)C)c2)cc1
InChIInChI=1S/C27H30ClN/c1-26(2,3)22-11-9-18(10-12-22)19-7-6-8-20(15-19)25-27(4,5)17-21-16-23(28)13-14-24(21)29-25/h6-16,25,29H,17H2,1-5H3
InChIKeyOVFQIRGVHSECQR-UHFFFAOYSA-N
XLogP8.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.00
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline?
The IUPAC name of 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline (CID 141309286) is 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline.
What is the SMILES notation for 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline?
The canonical SMILES for 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline is CC(C)(C)c1ccc(-c2cccc(C3Nc4ccc(Cl)cc4CC3(C)C)c2)cc1.
What is the InChIKey of 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline?
The InChIKey is OVFQIRGVHSECQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN/c1-26(2,3)22-11-9-18(10-12-22)19-7-6-8-20(15-19)25-27(4,5)17-21-16-23(28)13-14-24(21)29-25/h6-16,25,29H,17H2,1-5H3.
What are the key properties of 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline?
2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline has a molecular weight of 404.00 g/mol, XLogP of 8.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-tert-butylphenyl)phenyl]-6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinoline is sourced from PubChem (CID 141309286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).