[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid

C13H16ClO4P — CID 87371568

IUPAC[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClO4P/c1-2-18-19(16,17)9-12(15)13(7-8-13)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,17)
InChIKeyFVBSCVGTQOPSFB-UHFFFAOYSA-N
MW302.69 g/mol
LogP3.16
Rot. Bonds6

About [2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid

[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid (PubChem CID 87371568) has the molecular formula C13H16ClO4P and a molecular weight of 302.69 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid
PubChem CID87371568
Molecular FormulaC13H16ClO4P
Molecular Weight302.69 g/mol
Exact Mass302.05
IUPAC Name[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClO4P/c1-2-18-19(16,17)9-12(15)13(7-8-13)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,17)
InChIKeyFVBSCVGTQOPSFB-UHFFFAOYSA-N
XLogP3.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 53.16
H-Bond Donors ≤ 51
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-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid?
The IUPAC name of [2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid (CID 87371568) is [2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid.
What is the SMILES notation for [2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid?
The canonical SMILES for [2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid is CCOP(=O)(O)CC(=O)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid?
The InChIKey is FVBSCVGTQOPSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClO4P/c1-2-18-19(16,17)9-12(15)13(7-8-13)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,17).
What are the key properties of [2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid?
[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid has a molecular weight of 302.69 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]-ethoxyphosphinic acid is sourced from PubChem (CID 87371568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).