diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate

C28H30O4 — CID 118194851

IUPACdiphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate
SMILESO=C(Oc1ccccc1)C1CC=CCC(C2CC=CCCC2)C1C(=O)Oc1ccccc1
InChIInChI=1S/C28H30O4/c29-27(31-22-15-7-3-8-16-22)25-20-12-11-19-24(21-13-5-1-2-6-14-21)26(25)28(30)32-23-17-9-4-10-18-23/h1,3-5,7-12,15-18,21,24-26H,2,6,13-14,19-20H2
InChIKeyNEEMDLCKWJZJKZ-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.14
Rot. Bonds5

About diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate

diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate (PubChem CID 118194851) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate
PubChem CID118194851
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Namediphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate
SMILESO=C(Oc1ccccc1)C1CC=CCC(C2CC=CCCC2)C1C(=O)Oc1ccccc1
InChIInChI=1S/C28H30O4/c29-27(31-22-15-7-3-8-16-22)25-20-12-11-19-24(21-13-5-1-2-6-14-21)26(25)28(30)32-23-17-9-4-10-18-23/h1,3-5,7-12,15-18,21,24-26H,2,6,13-14,19-20H2
InChIKeyNEEMDLCKWJZJKZ-UHFFFAOYSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.14
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 diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate?
The IUPAC name of diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate (CID 118194851) is diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate?
The canonical SMILES for diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate is O=C(Oc1ccccc1)C1CC=CCC(C2CC=CCCC2)C1C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate?
The InChIKey is NEEMDLCKWJZJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c29-27(31-22-15-7-3-8-16-22)25-20-12-11-19-24(21-13-5-1-2-6-14-21)26(25)28(30)32-23-17-9-4-10-18-23/h1,3-5,7-12,15-18,21,24-26H,2,6,13-14,19-20H2.
What are the key properties of diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate?
diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate has a molecular weight of 430.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 7-cyclohept-3-en-1-ylcyclohept-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 118194851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).