[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate

C26H26O4 — CID 67394004

IUPAC[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cccc3cccc(OC(=O)C4CCCC(C)C4)c23)c1
InChIInChI=1S/C26H26O4/c1-17-7-3-11-20(15-17)25(27)29-22-13-5-9-19-10-6-14-23(24(19)22)30-26(28)21-12-4-8-18(2)16-21/h3,5-7,9-11,13-15,18,21H,4,8,12,16H2,1-2H3
InChIKeyCZBGMUXUHMIGES-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.10
Rot. Bonds4

About [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate

[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate (PubChem CID 67394004) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate
PubChem CID67394004
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2cccc3cccc(OC(=O)C4CCCC(C)C4)c23)c1
InChIInChI=1S/C26H26O4/c1-17-7-3-11-20(15-17)25(27)29-22-13-5-9-19-10-6-14-23(24(19)22)30-26(28)21-12-4-8-18(2)16-21/h3,5-7,9-11,13-15,18,21H,4,8,12,16H2,1-2H3
InChIKeyCZBGMUXUHMIGES-UHFFFAOYSA-N
XLogP6.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methylbenzoate;ethyl 3-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160703508
3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid
CID 122505301
[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate
CID 67394201
[8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 67394284
benzo[h]quinolin-10-yl 3-methylbenzoate
CID 132509817
cyclobutyl 3-methylbenzoate
CID 530470
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
[5-(3-aminobenzoyl)oxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 3-methylbenzoate
CID 166987349
(3,5-dimethylcyclohexyl)-(3-methylphenyl)methanone
CID 64728480
cis-(1S,3R)-1,3-dimethylcyclohexane;ethane;1,3-xylene
CID 157490962
(2-methoxy-5-methylphenyl)-(3-methylcyclohexyl)methanone
CID 62795415
[(3S)-3-methylcyclohexyl]-phenylmethanone
CID 134867416

Frequently Asked Questions

What is the IUPAC name of [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate?
The IUPAC name of [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate (CID 67394004) is [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate.
What is the SMILES notation for [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate?
The canonical SMILES for [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2cccc3cccc(OC(=O)C4CCCC(C)C4)c23)c1.
What is the InChIKey of [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate?
The InChIKey is CZBGMUXUHMIGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-17-7-3-11-20(15-17)25(27)29-22-13-5-9-19-10-6-14-23(24(19)22)30-26(28)21-12-4-8-18(2)16-21/h3,5-7,9-11,13-15,18,21H,4,8,12,16H2,1-2H3.
What are the key properties of [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate?
[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate has a molecular weight of 402.49 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate is sourced from PubChem (CID 67394004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).