ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate

C21H22O2 — CID 171504806

IUPACethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(-c3ccccc3)c2)CC=CC1
InChIInChI=1S/C21H22O2/c1-2-23-20(22)21(13-6-7-14-21)16-17-9-8-12-19(15-17)18-10-4-3-5-11-18/h3-12,15H,2,13-14,16H2,1H3
InChIKeyLEKPZTMWBPTXRY-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.80
Rot. Bonds5

About ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate

ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate (PubChem CID 171504806) has the molecular formula C21H22O2 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate
PubChem CID171504806
Molecular FormulaC21H22O2
Molecular Weight306.40 g/mol
Exact Mass306.16
IUPAC Nameethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(-c3ccccc3)c2)CC=CC1
InChIInChI=1S/C21H22O2/c1-2-23-20(22)21(13-6-7-14-21)16-17-9-8-12-19(15-17)18-10-4-3-5-11-18/h3-12,15H,2,13-14,16H2,1H3
InChIKeyLEKPZTMWBPTXRY-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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butyl 1-benzylcyclohex-3-ene-1-carboxylate
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N-ethyl-1-(2-methylpropanoyl)-4-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
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ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate (CID 171504806) is ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate is CCOC(=O)C1(Cc2cccc(-c3ccccc3)c2)CC=CC1.
What is the InChIKey of ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate?
The InChIKey is LEKPZTMWBPTXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-2-23-20(22)21(13-6-7-14-21)16-17-9-8-12-19(15-17)18-10-4-3-5-11-18/h3-12,15H,2,13-14,16H2,1H3.
What are the key properties of ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate?
ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 171504806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).