benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate

C28H26O2 — CID 132543741

IUPACbenzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC(=C(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C28H26O2/c29-28(30-21-24-14-8-3-9-15-24)26-17-16-25(20-26)27(18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23/h1-15,17H,16,18-21H2
InChIKeyXAJRYFCXRPLPDT-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.23
Rot. Bonds7

About benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate

benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate (PubChem CID 132543741) has the molecular formula C28H26O2 and a molecular weight of 394.51 g/mol. Its IUPAC name is benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate
PubChem CID132543741
Molecular FormulaC28H26O2
Molecular Weight394.51 g/mol
Exact Mass394.19
IUPAC Namebenzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate
SMILESO=C(OCc1ccccc1)C1=CCC(=C(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C28H26O2/c29-28(30-21-24-14-8-3-9-15-24)26-17-16-25(20-26)27(18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23/h1-15,17H,16,18-21H2
InChIKeyXAJRYFCXRPLPDT-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.23
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

benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl benzoate
CID 2345
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903
benzyl 1,4-dihydroquinoline-3-carboxylate
CID 143406965
benzyl cyclohexa-1,3-diene-1-carboxylate
CID 53440373
benzyl (2S)-2-aminopropanoate
CID 726858
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 2,2-bis(4-hydroxyphenyl)acetate;phenol
CID 160633420
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
CID 174906307
CID 174906307

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate?
The IUPAC name of benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate (CID 132543741) is benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate.
What is the SMILES notation for benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate?
The canonical SMILES for benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate is O=C(OCc1ccccc1)C1=CCC(=C(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate?
The InChIKey is XAJRYFCXRPLPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2/c29-28(30-21-24-14-8-3-9-15-24)26-17-16-25(20-26)27(18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23/h1-15,17H,16,18-21H2.
What are the key properties of benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate?
benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,3-diphenylpropan-2-ylidene)cyclopentene-1-carboxylate is sourced from PubChem (CID 132543741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).