3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid

C24H31O7P — CID 11419838

IUPAC3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid
SMILESCCOP(=O)(OCC)OC(C1CC1(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)O
InChIInChI=1S/C24H31O7P/c1-5-29-32(27,30-6-2)31-21(23(3,28-4)22(25)26)20-17-24(20,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,5-6,17H2,1-4H3,(H,25,26)
InChIKeySQGOVPBECPGILS-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.05
Rot. Bonds12

About 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid

3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid (PubChem CID 11419838) has the molecular formula C24H31O7P and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid
PubChem CID11419838
Molecular FormulaC24H31O7P
Molecular Weight462.48 g/mol
Exact Mass462.18
IUPAC Name3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid
SMILESCCOP(=O)(OCC)OC(C1CC1(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)O
InChIInChI=1S/C24H31O7P/c1-5-29-32(27,30-6-2)31-21(23(3,28-4)22(25)26)20-17-24(20,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,5-6,17H2,1-4H3,(H,25,26)
InChIKeySQGOVPBECPGILS-UHFFFAOYSA-N
XLogP5.05
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryloxy-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
CID 101182081
2,2-dimethyl-3-(2,2,2-tribromo-1-diethoxyphosphoryloxyethyl)cyclopropane-1-carboxylic acid
CID 19796895
(2-sulfanylidene-1-pyridinyl) (E)-3-diethoxyphosphoryl-9-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylnon-8-enoate
CID 101110086
diethyl [(1S)-1-phenylethyl] phosphate
CID 10945101
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] diethyl phosphate
CID 10319264
[bromo(phenyl)methyl]-ethoxyphosphinic acid
CID 88730556
[1-(2,2-diphenylcyclopropyl)-2-methylpropyl] 2,2,2-trifluoroacetate
CID 91438237
methyl (E)-2-diethoxyphosphoryloxy-4-phenylbut-3-enoate
CID 177460867
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
4-diethoxyphosphoryl-2-methoxy-5,5-diphenyl-3-propan-2-ylidene-1,2λ5-azaphospholidine 2-oxide
CID 12948202

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid?
The IUPAC name of 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid (CID 11419838) is 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid?
The canonical SMILES for 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid is CCOP(=O)(OCC)OC(C1CC1(c1ccccc1)c1ccccc1)C(C)(OC)C(=O)O.
What is the InChIKey of 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid?
The InChIKey is SQGOVPBECPGILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31O7P/c1-5-29-32(27,30-6-2)31-21(23(3,28-4)22(25)26)20-17-24(20,18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,5-6,17H2,1-4H3,(H,25,26).
What are the key properties of 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid?
3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid has a molecular weight of 462.48 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryloxy-3-(2,2-diphenylcyclopropyl)-2-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 11419838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).