(4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one

C37H31O3P — CID 23268057

IUPAC(4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one
SMILESCCOP(=O)(c1ccccc1)[C@]1(c2ccccc2)C(=O)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C37H31O3P/c1-2-40-41(39,32-26-16-7-17-27-32)37(31-24-14-6-15-25-31)35(30-22-12-5-13-23-30)33(28-18-8-3-9-19-28)34(36(37)38)29-20-10-4-11-21-29/h3-27,35H,2H2,1H3/t35-,37-,41?/m0/s1
InChIKeyXLUIYPQBESSPHT-YBBWZUSWSA-N
MW554.63 g/mol
LogP8.50
Rot. Bonds8

About (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one

(4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one (PubChem CID 23268057) has the molecular formula C37H31O3P and a molecular weight of 554.63 g/mol. Its IUPAC name is (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one
PubChem CID23268057
Molecular FormulaC37H31O3P
Molecular Weight554.63 g/mol
Exact Mass554.20
IUPAC Name(4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one
SMILESCCOP(=O)(c1ccccc1)[C@]1(c2ccccc2)C(=O)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C37H31O3P/c1-2-40-41(39,32-26-16-7-17-27-32)37(31-24-14-6-15-25-31)35(30-22-12-5-13-23-30)33(28-18-8-3-9-19-28)34(36(37)38)29-20-10-4-11-21-29/h3-27,35H,2H2,1H3/t35-,37-,41?/m0/s1
InChIKeyXLUIYPQBESSPHT-YBBWZUSWSA-N
XLogP8.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[ethoxy(phenyl)phosphoryl]ethylbenzene
CID 11778094
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
1-[ethoxy(phenyl)phosphoryl]cyclopropane-1-carbonitrile
CID 876291
(4R)-3-diethoxyphosphoryl-4-methyl-4-phenyl-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 102522932
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
1-[ethoxy(phenyl)phosphoryl]cyclobutane-1-carbonitrile
CID 876393
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran
CID 12604720
1,1,2,3,4-pentakis-phenyl-2H-naphthalene
CID 102532402
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634
(3S,4R)-3-diethoxyphosphoryl-5,5-dimethyl-4-phenyloxolan-2-one
CID 24766722
1-[ethoxy(phenyl)phosphoryl]-4-methylbenzene
CID 11543464

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one (CID 23268057) is (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one is CCOP(=O)(c1ccccc1)[C@]1(c2ccccc2)C(=O)C(c2ccccc2)=C(c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one?
The InChIKey is XLUIYPQBESSPHT-YBBWZUSWSA-N. The full InChI is InChI=1S/C37H31O3P/c1-2-40-41(39,32-26-16-7-17-27-32)37(31-24-14-6-15-25-31)35(30-22-12-5-13-23-30)33(28-18-8-3-9-19-28)34(36(37)38)29-20-10-4-11-21-29/h3-27,35H,2H2,1H3/t35-,37-,41?/m0/s1.
What are the key properties of (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one?
(4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one has a molecular weight of 554.63 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[ethoxy(phenyl)phosphoryl]-2,3,4,5-tetraphenylcyclopent-2-en-1-one is sourced from PubChem (CID 23268057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).