[[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene

C22H21OP — CID 156774876

IUPAC[[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene
SMILESC=C(C)/C=C(\C1C=CC=C1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21OP/c1-18(2)17-22(19-11-9-10-12-19)24(23,20-13-5-3-6-14-20)21-15-7-4-8-16-21/h3-17,19H,1H2,2H3/b22-17+
InChIKeySDWJLRYXHVCQAY-OQKWZONESA-N
MW332.38 g/mol
LogP5.20
Rot. Bonds5

About [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene

[[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene (PubChem CID 156774876) has the molecular formula C22H21OP and a molecular weight of 332.38 g/mol. Its IUPAC name is [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene.

Molecular Properties

Compound Name[[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene
PubChem CID156774876
Molecular FormulaC22H21OP
Molecular Weight332.38 g/mol
Exact Mass332.13
IUPAC Name[[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene
SMILESC=C(C)/C=C(\C1C=CC=C1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21OP/c1-18(2)17-22(19-11-9-10-12-19)24(23,20-13-5-3-6-14-20)21-15-7-4-8-16-21/h3-17,19H,1H2,2H3/b22-17+
InChIKeySDWJLRYXHVCQAY-OQKWZONESA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.38
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-diphenylphosphorylethenyl)-2-methylbenzene
CID 135086687
ethane;methane;[methyl(phenyl)phosphoryl]benzene
CID 162150444
N-[dimethylamino(1-phenylethenyl)phosphoryl]-N-methylmethanamine
CID 71427934
methyl(phenyl)phosphinic acid;zinc
CID 66618039
diphenylphosphoryl-(2-ethenylphenyl)methanone
CID 22592682
N-cyclopenta-2,4-dien-1-yl-N-phenylacetamide
CID 12826863
magnesium;hydride;methyl(phenyl)phosphinic acid
CID 173000792
bis(diphenylphosphoryl)methylidene-triphenyl-λ5-phosphane
CID 4028958
1-dimethylphosphorylethenylbenzene
CID 89402997
[ethenyl(methyl)phosphoryl]benzene
CID 10920870
N,N-dibutyl-1-diphenylphosphorylformamide
CID 15461320
[[(1E)-2,5-dimethylhexa-1,5-dien-3-ynyl]-phenylphosphoryl]benzene
CID 11055886

Frequently Asked Questions

What is the IUPAC name of [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene?
The IUPAC name of [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene (CID 156774876) is [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene.
What is the SMILES notation for [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene?
The canonical SMILES for [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene is C=C(C)/C=C(\C1C=CC=C1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene?
The InChIKey is SDWJLRYXHVCQAY-OQKWZONESA-N. The full InChI is InChI=1S/C22H21OP/c1-18(2)17-22(19-11-9-10-12-19)24(23,20-13-5-3-6-14-20)21-15-7-4-8-16-21/h3-17,19H,1H2,2H3/b22-17+.
What are the key properties of [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene?
[[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene has a molecular weight of 332.38 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1E)-1-cyclopenta-2,4-dien-1-yl-3-methylbuta-1,3-dienyl]-phenylphosphoryl]benzene is sourced from PubChem (CID 156774876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).