[8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate

C26H24O4 — CID 67394284

IUPAC[8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate
SMILESCC1=CCCC(C(=O)Oc2cccc3cccc(OC(=O)c4ccc(C)cc4)c23)C1
InChIInChI=1S/C26H24O4/c1-17-12-14-20(15-13-17)25(27)29-22-10-4-7-19-8-5-11-23(24(19)22)30-26(28)21-9-3-6-18(2)16-21/h4-8,10-15,21H,3,9,16H2,1-2H3
InChIKeyYAYJXRRIANZWGD-UHFFFAOYSA-N
MW400.47 g/mol
LogP6.02
Rot. Bonds4

About [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate

[8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate (PubChem CID 67394284) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate
PubChem CID67394284
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name[8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate
SMILESCC1=CCCC(C(=O)Oc2cccc3cccc(OC(=O)c4ccc(C)cc4)c23)C1
InChIInChI=1S/C26H24O4/c1-17-12-14-20(15-13-17)25(27)29-22-10-4-7-19-8-5-11-23(24(19)22)30-26(28)21-9-3-6-18(2)16-21/h4-8,10-15,21H,3,9,16H2,1-2H3
InChIKeyYAYJXRRIANZWGD-UHFFFAOYSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate
CID 67394201
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
3-methyl-2-[8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid
CID 122505312
[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl] 3-methylbenzoate
CID 67394004
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
CID 10334058
[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
CID 11134561
[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 2301395
(6-methylnaphthalen-1-yl) 6-methylnaphthalene-2-carboxylate
CID 21292340
[8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate
CID 141367267
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
1-ethyl-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;(4-ethyl-2,3-difluorophenyl) 4-methylbenzoate;(4-ethyl-2,3-difluorophenyl) 4-methylcyclohexane-1-carboxylate
CID 91124048
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898

Frequently Asked Questions

What is the IUPAC name of [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate?
The IUPAC name of [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate (CID 67394284) is [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate.
What is the SMILES notation for [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate?
The canonical SMILES for [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate is CC1=CCCC(C(=O)Oc2cccc3cccc(OC(=O)c4ccc(C)cc4)c23)C1.
What is the InChIKey of [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate?
The InChIKey is YAYJXRRIANZWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4/c1-17-12-14-20(15-13-17)25(27)29-22-10-4-7-19-8-5-11-23(24(19)22)30-26(28)21-9-3-6-18(2)16-21/h4-8,10-15,21H,3,9,16H2,1-2H3.
What are the key properties of [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate?
[8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate has a molecular weight of 400.47 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl] 4-methylbenzoate is sourced from PubChem (CID 67394284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).