[2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene

C22H25O3P — CID 15496188

IUPAC[2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene
SMILESCOP(=O)(OC)C(=C=C(C)C)C1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25O3P/c1-17(2)15-21(26(23,24-3)25-4)20-16-22(20,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,16H2,1-4H3
InChIKeyRBHPUCOCVGNWJB-UHFFFAOYSA-N
MW368.41 g/mol
LogP5.93
Rot. Bonds6

About [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene

[2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene (PubChem CID 15496188) has the molecular formula C22H25O3P and a molecular weight of 368.41 g/mol. Its IUPAC name is [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene.

Molecular Properties

Compound Name[2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene
PubChem CID15496188
Molecular FormulaC22H25O3P
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name[2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene
SMILESCOP(=O)(OC)C(=C=C(C)C)C1CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25O3P/c1-17(2)15-21(26(23,24-3)25-4)20-16-22(20,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,16H2,1-4H3
InChIKeyRBHPUCOCVGNWJB-UHFFFAOYSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.41
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene?
The IUPAC name of [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene (CID 15496188) is [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene.
What is the SMILES notation for [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene?
The canonical SMILES for [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene is COP(=O)(OC)C(=C=C(C)C)C1CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene?
The InChIKey is RBHPUCOCVGNWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25O3P/c1-17(2)15-21(26(23,24-3)25-4)20-16-22(20,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,16H2,1-4H3.
What are the key properties of [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene?
[2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene has a molecular weight of 368.41 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-dimethoxyphosphoryl-3-methylbuta-1,2-dienyl)-1-phenylcyclopropyl]benzene is sourced from PubChem (CID 15496188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).