ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate

C33H36O8P2 — CID 10531949

IUPACethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate
SMILESCCOC(=O)CC(P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H36O8P2/c1-2-37-32(34)23-33(42(35,38-24-28-15-7-3-8-16-28)39-25-29-17-9-4-10-18-29)43(36,40-26-30-19-11-5-12-20-30)41-27-31-21-13-6-14-22-31/h3-22,33H,2,23-27H2,1H3
InChIKeyVEDRDEWFGZHMKU-UHFFFAOYSA-N
MW622.59 g/mol
LogP8.52
Rot. Bonds17

About ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate

ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate (PubChem CID 10531949) has the molecular formula C33H36O8P2 and a molecular weight of 622.59 g/mol. Its IUPAC name is ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate.

Molecular Properties

Compound Nameethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate
PubChem CID10531949
Molecular FormulaC33H36O8P2
Molecular Weight622.59 g/mol
Exact Mass622.19
IUPAC Nameethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate
SMILESCCOC(=O)CC(P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H36O8P2/c1-2-37-32(34)23-33(42(35,38-24-28-15-7-3-8-16-28)39-25-29-17-9-4-10-18-29)43(36,40-26-30-19-11-5-12-20-30)41-27-31-21-13-6-14-22-31/h3-22,33H,2,23-27H2,1H3
InChIKeyVEDRDEWFGZHMKU-UHFFFAOYSA-N
XLogP8.52
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.59
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate 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 ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate?
The IUPAC name of ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate (CID 10531949) is ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate.
What is the SMILES notation for ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate?
The canonical SMILES for ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate is CCOC(=O)CC(P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate?
The InChIKey is VEDRDEWFGZHMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O8P2/c1-2-37-32(34)23-33(42(35,38-24-28-15-7-3-8-16-28)39-25-29-17-9-4-10-18-29)43(36,40-26-30-19-11-5-12-20-30)41-27-31-21-13-6-14-22-31/h3-22,33H,2,23-27H2,1H3.
What are the key properties of ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate?
ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate has a molecular weight of 622.59 g/mol, XLogP of 8.52, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis[bis(phenylmethoxy)phosphoryl]propanoate is sourced from PubChem (CID 10531949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).