[8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate

C25H24O2 — CID 141367267

IUPAC[8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate
SMILESCc1ccc(-c2cccc3cccc(OC(=O)C4=CC(C)CCC4)c23)cc1
InChIInChI=1S/C25H24O2/c1-17-12-14-19(15-13-17)22-10-4-7-20-8-5-11-23(24(20)22)27-25(26)21-9-3-6-18(2)16-21/h4-5,7-8,10-16,18H,3,6,9H2,1-2H3
InChIKeySKNNKDYRROWKQA-UHFFFAOYSA-N
MW356.47 g/mol
LogP6.47
Rot. Bonds3

About [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate

[8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate (PubChem CID 141367267) has the molecular formula C25H24O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name[8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate
PubChem CID141367267
Molecular FormulaC25H24O2
Molecular Weight356.47 g/mol
Exact Mass356.18
IUPAC Name[8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate
SMILESCc1ccc(-c2cccc3cccc(OC(=O)C4=CC(C)CCC4)c23)cc1
InChIInChI=1S/C25H24O2/c1-17-12-14-19(15-13-17)22-10-4-7-20-8-5-11-23(24(20)22)27-25(26)21-9-3-6-18(2)16-21/h4-5,7-8,10-16,18H,3,6,9H2,1-2H3
InChIKeySKNNKDYRROWKQA-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate?
The IUPAC name of [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate (CID 141367267) is [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate.
What is the SMILES notation for [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate?
The canonical SMILES for [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate is Cc1ccc(-c2cccc3cccc(OC(=O)C4=CC(C)CCC4)c23)cc1.
What is the InChIKey of [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate?
The InChIKey is SKNNKDYRROWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O2/c1-17-12-14-19(15-13-17)22-10-4-7-20-8-5-11-23(24(20)22)27-25(26)21-9-3-6-18(2)16-21/h4-5,7-8,10-16,18H,3,6,9H2,1-2H3.
What are the key properties of [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate?
[8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 141367267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).