1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate

C20H29O7P — CID 170444120

IUPAC1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate
SMILESCCOP(=O)(OCC)C(CC(=O)OC1(c2ccc(C)cc2)CCC1)C(=O)OC
InChIInChI=1S/C20H29O7P/c1-5-25-28(23,26-6-2)17(19(22)24-4)14-18(21)27-20(12-7-13-20)16-10-8-15(3)9-11-16/h8-11,17H,5-7,12-14H2,1-4H3
InChIKeyURYSDSICHHCHNN-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.12
Rot. Bonds10

About 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate

1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate (PubChem CID 170444120) has the molecular formula C20H29O7P and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate
PubChem CID170444120
Molecular FormulaC20H29O7P
Molecular Weight412.42 g/mol
Exact Mass412.17
IUPAC Name1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate
SMILESCCOP(=O)(OCC)C(CC(=O)OC1(c2ccc(C)cc2)CCC1)C(=O)OC
InChIInChI=1S/C20H29O7P/c1-5-25-28(23,26-6-2)17(19(22)24-4)14-18(21)27-20(12-7-13-20)16-10-8-15(3)9-11-16/h8-11,17H,5-7,12-14H2,1-4H3
InChIKeyURYSDSICHHCHNN-UHFFFAOYSA-N
XLogP4.12
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate?
The IUPAC name of 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate (CID 170444120) is 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate?
The canonical SMILES for 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate is CCOP(=O)(OCC)C(CC(=O)OC1(c2ccc(C)cc2)CCC1)C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate?
The InChIKey is URYSDSICHHCHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29O7P/c1-5-25-28(23,26-6-2)17(19(22)24-4)14-18(21)27-20(12-7-13-20)16-10-8-15(3)9-11-16/h8-11,17H,5-7,12-14H2,1-4H3.
What are the key properties of 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate?
1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate has a molecular weight of 412.42 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[1-(4-methylphenyl)cyclobutyl] 2-diethoxyphosphorylbutanedioate is sourced from PubChem (CID 170444120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).