diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C21H18O4 — CID 142748203

IUPACdiphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESO=C(Oc1ccccc1)C1=C(C(=O)Oc2ccccc2)C2CCC1C2
InChIInChI=1S/C21H18O4/c22-20(24-16-7-3-1-4-8-16)18-14-11-12-15(13-14)19(18)21(23)25-17-9-5-2-6-10-17/h1-10,14-15H,11-13H2
InChIKeyCEGHIJGEAIEZTI-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.92
Rot. Bonds4

About diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 142748203) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID142748203
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Namediphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESO=C(Oc1ccccc1)C1=C(C(=O)Oc2ccccc2)C2CCC1C2
InChIInChI=1S/C21H18O4/c22-20(24-16-7-3-1-4-8-16)18-14-11-12-15(13-14)19(18)21(23)25-17-9-5-2-6-10-17/h1-10,14-15H,11-13H2
InChIKeyCEGHIJGEAIEZTI-UHFFFAOYSA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.92
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

bis(3-methylphenyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142747872
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CID 15685593
phenyl 3-cyclohexylbenzoate
CID 67161898
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CID 159914445
phenyl 2-phenylcyclobutane-1-carboxylate
CID 143786245
benzene;phenyl N-cyclopropylcarbamate
CID 171499901
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854

Frequently Asked Questions

What is the IUPAC name of diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 142748203) is diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is O=C(Oc1ccccc1)C1=C(C(=O)Oc2ccccc2)C2CCC1C2.
What is the InChIKey of diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is CEGHIJGEAIEZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c22-20(24-16-7-3-1-4-8-16)18-14-11-12-15(13-14)19(18)21(23)25-17-9-5-2-6-10-17/h1-10,14-15H,11-13H2.
What are the key properties of diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 142748203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).