[8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate

C26H20O4 — CID 145346910

IUPAC[8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate
SMILESO=C(Oc1cccc2cccc(OC(=O)C3=CC=CCC=C3)c12)C1=CC=CCC=C1
InChIInChI=1S/C26H20O4/c27-25(20-11-5-1-2-6-12-20)29-22-17-9-15-19-16-10-18-23(24(19)22)30-26(28)21-13-7-3-4-8-14-21/h1,3,5-18H,2,4H2
InChIKeyXOOXXEDIYIDKOQ-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.54
Rot. Bonds4

About [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate

[8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate (PubChem CID 145346910) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate.

Molecular Properties

Compound Name[8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate
PubChem CID145346910
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name[8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate
SMILESO=C(Oc1cccc2cccc(OC(=O)C3=CC=CCC=C3)c12)C1=CC=CCC=C1
InChIInChI=1S/C26H20O4/c27-25(20-11-5-1-2-6-12-20)29-22-17-9-15-19-16-10-18-23(24(19)22)30-26(28)21-13-7-3-4-8-14-21/h1,3,5-18H,2,4H2
InChIKeyXOOXXEDIYIDKOQ-UHFFFAOYSA-N
XLogP5.54
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 ≤ 55.54
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-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
cyclohepta-1,3,6-triene-1-carboxamide;ethane
CID 143923802
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
4-(cyclohepta-1,3,6-triene-1-carbonyl)benzaldehyde
CID 143766006
cyclohepta-1,3,6-trien-1-yl-(3,4-dimethylphenyl)methanone
CID 142073743
[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate
CID 67394201
(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate
CID 146201309
[8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate
CID 141367267
(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one
CID 155599990
cyclohepta-1,3,6-trien-1-yl-(2-methyl-1,3-oxazol-4-yl)methanone;ethane
CID 143936239
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
3-(2-methoxyphenyl)cyclohepta-1,3,5-triene
CID 144597097

Frequently Asked Questions

What is the IUPAC name of [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate?
The IUPAC name of [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate (CID 145346910) is [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate.
What is the SMILES notation for [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate?
The canonical SMILES for [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate is O=C(Oc1cccc2cccc(OC(=O)C3=CC=CCC=C3)c12)C1=CC=CCC=C1.
What is the InChIKey of [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate?
The InChIKey is XOOXXEDIYIDKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O4/c27-25(20-11-5-1-2-6-12-20)29-22-17-9-15-19-16-10-18-23(24(19)22)30-26(28)21-13-7-3-4-8-14-21/h1,3,5-18H,2,4H2.
What are the key properties of [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate?
[8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclohepta-1,3,6-triene-1-carbonyloxy)naphthalen-1-yl] cyclohepta-1,3,6-triene-1-carboxylate is sourced from PubChem (CID 145346910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).