[3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate

C36H27O9P — CID 139895708

IUPAC[3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate
SMILESCOc1cccc(OC)c1C(=O)Pc1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C36H27O9P/c1-41-27-19-12-20-28(42-2)31(27)36(40)46-32-29(44-34(38)24-15-8-4-9-16-24)21-26(43-33(37)23-13-6-3-7-14-23)22-30(32)45-35(39)25-17-10-5-11-18-25/h3-22,46H,1-2H3
InChIKeyVHPYGLWNVOKEAY-UHFFFAOYSA-N
MW634.58 g/mol
LogP6.51
Rot. Bonds11

About [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate

[3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate (PubChem CID 139895708) has the molecular formula C36H27O9P and a molecular weight of 634.58 g/mol. Its IUPAC name is [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate.

Molecular Properties

Compound Name[3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate
PubChem CID139895708
Molecular FormulaC36H27O9P
Molecular Weight634.58 g/mol
Exact Mass634.14
IUPAC Name[3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate
SMILESCOc1cccc(OC)c1C(=O)Pc1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C36H27O9P/c1-41-27-19-12-20-28(42-2)31(27)36(40)46-32-29(44-34(38)24-15-8-4-9-16-24)21-26(43-33(37)23-13-6-3-7-14-23)22-30(32)45-35(39)25-17-10-5-11-18-25/h3-22,46H,1-2H3
InChIKeyVHPYGLWNVOKEAY-UHFFFAOYSA-N
XLogP6.51
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.58
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

lithium (2,6-dimethoxyphenyl)-(2,4,6-trimethoxyphenyl)phosphanylmethanone
CID 18514898
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(phenylmethoxy)phenyl]phosphanylmethanone;hydride
CID 173245136
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
lithium (2,6-dimethoxyphenyl)-(2,6-dimethylphenyl)phosphanylmethanone
CID 18514916
CID 70015745
CID 70015745
phenylphosphanyl-(2,4,6-trimethoxyphenyl)methanone
CID 70015637
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342
CID 70016726
CID 70016726
(6-hydroxy-3-methoxynaphthalen-2-yl) benzoate
CID 174692720
(2-chloro-6-methoxyphenyl)-[2,4,6-tris(phenylmethoxy)phenyl]phosphanylmethanone
CID 18515179
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(2-methylpropoxy)phenyl]phosphanylmethanone;hydride
CID 173245850

Frequently Asked Questions

What is the IUPAC name of [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate?
The IUPAC name of [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate (CID 139895708) is [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate.
What is the SMILES notation for [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate?
The canonical SMILES for [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate is COc1cccc(OC)c1C(=O)Pc1c(OC(=O)c2ccccc2)cc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1.
What is the InChIKey of [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate?
The InChIKey is VHPYGLWNVOKEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27O9P/c1-41-27-19-12-20-28(42-2)31(27)36(40)46-32-29(44-34(38)24-15-8-4-9-16-24)21-26(43-33(37)23-13-6-3-7-14-23)22-30(32)45-35(39)25-17-10-5-11-18-25/h3-22,46H,1-2H3.
What are the key properties of [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate?
[3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate has a molecular weight of 634.58 g/mol, XLogP of 6.51, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibenzoyloxy-4-(2,6-dimethoxybenzoyl)phosphanylphenyl] benzoate is sourced from PubChem (CID 139895708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).