ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate

C26H25O2P — CID 22717997

IUPACethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/P(c2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25O2P/c1-2-28-25(27)20-24-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)18-19-29(24)23-16-10-5-11-17-23/h3-17,20H,2,18-19H2,1H3/b24-20+
InChIKeyLBINNDMOGOQFEO-HIXSDJFHSA-N
MW400.46 g/mol
LogP5.63
Rot. Bonds5

About ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate

ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate (PubChem CID 22717997) has the molecular formula C26H25O2P and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate
PubChem CID22717997
Molecular FormulaC26H25O2P
Molecular Weight400.46 g/mol
Exact Mass400.16
IUPAC Nameethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1/P(c2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25O2P/c1-2-28-25(27)20-24-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)18-19-29(24)23-16-10-5-11-17-23/h3-17,20H,2,18-19H2,1H3/b24-20+
InChIKeyLBINNDMOGOQFEO-HIXSDJFHSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z)-2-(4-hydroxy-4-phenylpyrrolidin-2-ylidene)acetate
CID 11514306
ethyl 3-(4-oxo-1-phenylcyclohexyl)prop-2-enoate
CID 54379708
ethyl 2-phenyliminoacetate
CID 7095267
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
CID 6446061
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922
ethyl 2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetate
CID 110471120
ethane;ethyl (2E)-2-(phenylhydrazinylidene)acetate
CID 90967313

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate (CID 22717997) is ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate is CCOC(=O)/C=C1/P(c2ccccc2)CCC1(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate?
The InChIKey is LBINNDMOGOQFEO-HIXSDJFHSA-N. The full InChI is InChI=1S/C26H25O2P/c1-2-28-25(27)20-24-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)18-19-29(24)23-16-10-5-11-17-23/h3-17,20H,2,18-19H2,1H3/b24-20+.
What are the key properties of ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate?
ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate has a molecular weight of 400.46 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1,3,3-triphenylphospholan-2-ylidene)acetate is sourced from PubChem (CID 22717997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).