[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate

C26H20O4 — CID 137412907

IUPAC[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3cccc(OC(=O)c4ccc(C)cc4)c23)cc1
InChIInChI=1S/C26H20O4/c1-17-9-13-20(14-10-17)25(27)29-22-7-3-5-19-6-4-8-23(24(19)22)30-26(28)21-15-11-18(2)12-16-21/h3-16H,1-2H3
InChIKeyVQAFHDHKLBRGLH-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.90
Rot. Bonds4

About [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate

[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate (PubChem CID 137412907) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
PubChem CID137412907
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3cccc(OC(=O)c4ccc(C)cc4)c23)cc1
InChIInChI=1S/C26H20O4/c1-17-9-13-20(14-10-17)25(27)29-22-7-3-5-19-6-4-8-23(24(19)22)30-26(28)21-15-11-18(2)12-16-21/h3-16H,1-2H3
InChIKeyVQAFHDHKLBRGLH-UHFFFAOYSA-N
XLogP5.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.90
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

[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
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
CID 10334058
[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
CID 11134561
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
(6-methylnaphthalen-1-yl) 6-methylnaphthalene-2-carboxylate
CID 21292340
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
CID 171426443
[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 4-methylbenzoate
CID 91710385
(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010

Frequently Asked Questions

What is the IUPAC name of [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate?
The IUPAC name of [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate (CID 137412907) is [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate.
What is the SMILES notation for [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate?
The canonical SMILES for [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc3cccc(OC(=O)c4ccc(C)cc4)c23)cc1.
What is the InChIKey of [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate?
The InChIKey is VQAFHDHKLBRGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O4/c1-17-9-13-20(14-10-17)25(27)29-22-7-3-5-19-6-4-8-23(24(19)22)30-26(28)21-15-11-18(2)12-16-21/h3-16H,1-2H3.
What are the key properties of [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate?
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate has a molecular weight of 396.44 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate is sourced from PubChem (CID 137412907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).