2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid

C25H22O4 — CID 122505336

IUPAC2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2cccc3cccc(OC(=O)C4=CCCCC4)c23)c1
InChIInChI=1S/C25H22O4/c1-16-13-14-20(24(26)27)21(15-16)19-11-5-9-17-10-6-12-22(23(17)19)29-25(28)18-7-3-2-4-8-18/h5-7,9-15H,2-4,8H2,1H3,(H,26,27)
InChIKeyIXYRFOYWGXDJES-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.92
Rot. Bonds4

About 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid

2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid (PubChem CID 122505336) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid
PubChem CID122505336
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2cccc3cccc(OC(=O)C4=CCCCC4)c23)c1
InChIInChI=1S/C25H22O4/c1-16-13-14-20(24(26)27)21(15-16)19-11-5-9-17-10-6-12-22(23(17)19)29-25(28)18-7-3-2-4-8-18/h5-7,9-15H,2-4,8H2,1H3,(H,26,27)
InChIKeyIXYRFOYWGXDJES-UHFFFAOYSA-N
XLogP5.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid?
The IUPAC name of 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid (CID 122505336) is 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(-c2cccc3cccc(OC(=O)C4=CCCCC4)c23)c1.
What is the InChIKey of 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid?
The InChIKey is IXYRFOYWGXDJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-16-13-14-20(24(26)27)21(15-16)19-11-5-9-17-10-6-12-22(23(17)19)29-25(28)18-7-3-2-4-8-18/h5-7,9-15H,2-4,8H2,1H3,(H,26,27).
What are the key properties of 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid?
2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid has a molecular weight of 386.45 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid is sourced from PubChem (CID 122505336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).