[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate

C25H22O4 — CID 67394201

IUPAC[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3cccc(OC(=O)C4CC=CCC4)c23)cc1
InChIInChI=1S/C25H22O4/c1-17-13-15-20(16-14-17)25(27)29-22-12-6-10-18-9-5-11-21(23(18)22)28-24(26)19-7-3-2-4-8-19/h2-3,5-6,9-16,19H,4,7-8H2,1H3
InChIKeyIZBCIVYPMSEJNK-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.63
Rot. Bonds4

About [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate

[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate (PubChem CID 67394201) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate
PubChem CID67394201
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cccc3cccc(OC(=O)C4CC=CCC4)c23)cc1
InChIInChI=1S/C25H22O4/c1-17-13-15-20(16-14-17)25(27)29-22-12-6-10-18-9-5-11-21(23(18)22)28-24(26)19-7-3-2-4-8-19/h2-3,5-6,9-16,19H,4,7-8H2,1H3
InChIKeyIZBCIVYPMSEJNK-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate?
The IUPAC name of [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate (CID 67394201) is [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate.
What is the SMILES notation for [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate?
The canonical SMILES for [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cccc3cccc(OC(=O)C4CC=CCC4)c23)cc1.
What is the InChIKey of [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate?
The InChIKey is IZBCIVYPMSEJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-17-13-15-20(16-14-17)25(27)29-22-12-6-10-18-9-5-11-21(23(18)22)28-24(26)19-7-3-2-4-8-19/h2-3,5-6,9-16,19H,4,7-8H2,1H3.
What are the key properties of [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate?
[8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate has a molecular weight of 386.45 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclohex-3-ene-1-carbonyloxy)naphthalen-1-yl] 4-methylbenzoate is sourced from PubChem (CID 67394201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).