ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate

C27H24O4 — CID 16724985

IUPACethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H24O4/c1-3-31-27(29)25-23(20-14-16-21(30-2)17-15-20)22(18-10-6-4-7-11-18)24(26(25)28)19-12-8-5-9-13-19/h4-17,23,25H,3H2,1-2H3/t23-,25+/m1/s1
InChIKeyRAUDZSXGJLQNHQ-NOZRDPDXSA-N
MW412.49 g/mol
LogP5.15
Rot. Bonds6

About ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate

ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate (PubChem CID 16724985) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
PubChem CID16724985
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Nameethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H24O4/c1-3-31-27(29)25-23(20-14-16-21(30-2)17-15-20)22(18-10-6-4-7-11-18)24(26(25)28)19-12-8-5-9-13-19/h4-17,23,25H,3H2,1-2H3/t23-,25+/m1/s1
InChIKeyRAUDZSXGJLQNHQ-NOZRDPDXSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
diethyl (1R,2S)-3,4,5,6-tetraphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 92844906
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600
ethyl 4-(4-methoxyphenyl)-2-methylidene-5-oxo-7-phenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5103097
ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 23261584
ethyl (3S,4S)-1-(benzenesulfonyl)-3-(4-methoxyphenyl)-2-oxo-6-phenyl-3,4-dihydropyridine-4-carboxylate
CID 139191932
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
CID 132560560
ethyl (1R,6R)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7690094
ethyl (3Z)-3-(1-hydroxyethylidene)-5-methoxy-1-phenyl-1,2-dihydroindene-2-carboxylate
CID 143123781

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate (CID 16724985) is ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C(c2ccccc2)=C(c2ccccc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate?
The InChIKey is RAUDZSXGJLQNHQ-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H24O4/c1-3-31-27(29)25-23(20-14-16-21(30-2)17-15-20)22(18-10-6-4-7-11-18)24(26(25)28)19-12-8-5-9-13-19/h4-17,23,25H,3H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate?
ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R)-2-(4-methoxyphenyl)-5-oxo-3,4-diphenylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 16724985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).