3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid

C26H26O4 — CID 122505301

IUPAC3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid
SMILESCc1cccc(C(=O)O)c1-c1cccc2cccc(OC(=O)C3CCCC(C)C3)c12
InChIInChI=1S/C26H26O4/c1-16-7-3-11-19(15-16)26(29)30-22-14-6-10-18-9-5-12-20(24(18)22)23-17(2)8-4-13-21(23)25(27)28/h4-6,8-10,12-14,16,19H,3,7,11,15H2,1-2H3,(H,27,28)
InChIKeyMWXDWGRUJGAXEF-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.25
Rot. Bonds4

About 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid

3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid (PubChem CID 122505301) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid
PubChem CID122505301
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid
SMILESCc1cccc(C(=O)O)c1-c1cccc2cccc(OC(=O)C3CCCC(C)C3)c12
InChIInChI=1S/C26H26O4/c1-16-7-3-11-19(15-16)26(29)30-22-14-6-10-18-9-5-12-20(24(18)22)23-17(2)8-4-13-21(23)25(27)28/h4-6,8-10,12-14,16,19H,3,7,11,15H2,1-2H3,(H,27,28)
InChIKeyMWXDWGRUJGAXEF-UHFFFAOYSA-N
XLogP6.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.25
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 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid?
The IUPAC name of 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid (CID 122505301) is 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid.
What is the SMILES notation for 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid?
The canonical SMILES for 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid is Cc1cccc(C(=O)O)c1-c1cccc2cccc(OC(=O)C3CCCC(C)C3)c12.
What is the InChIKey of 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid?
The InChIKey is MWXDWGRUJGAXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-16-7-3-11-19(15-16)26(29)30-22-14-6-10-18-9-5-12-20(24(18)22)23-17(2)8-4-13-21(23)25(27)28/h4-6,8-10,12-14,16,19H,3,7,11,15H2,1-2H3,(H,27,28).
What are the key properties of 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid?
3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid has a molecular weight of 402.49 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid is sourced from PubChem (CID 122505301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).