diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium

C21H20O7P+ — CID 158752634

IUPACdiphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
SMILESC[P+](O)(O)O.O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C20H14O4.CH6O3P/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-5(2,3)4/h1-14H;2-4H,1H3/q;+1
InChIKeyNHAXCLNIEIWLIM-UHFFFAOYSA-N
MW415.36 g/mol
LogP3.48
Rot. Bonds4

About diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium

diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium (PubChem CID 158752634) has the molecular formula C21H20O7P+ and a molecular weight of 415.36 g/mol. Its IUPAC name is diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium.

Molecular Properties

Compound Namediphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
PubChem CID158752634
Molecular FormulaC21H20O7P+
Molecular Weight415.36 g/mol
Exact Mass415.09
IUPAC Namediphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
SMILESC[P+](O)(O)O.O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/C20H14O4.CH6O3P/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-5(2,3)4/h1-14H;2-4H,1H3/q;+1
InChIKeyNHAXCLNIEIWLIM-UHFFFAOYSA-N
XLogP3.48
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-acetylbenzoate
CID 102060857
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
phenyl 3-hydroxy-2-propan-2-ylbenzoate
CID 141297528
2-O-pentan-2-yl 1-O-phenyl benzene-1,2-dicarboxylate
CID 6423658
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982
phenyl 2-iodobenzoate
CID 11416063
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
phenyl 2-(1-hydroxypropoxy)benzoate
CID 70565841
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010
phenyl 2-phenoxybenzoate
CID 2471273

Frequently Asked Questions

What is the IUPAC name of diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium?
The IUPAC name of diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium (CID 158752634) is diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium.
What is the SMILES notation for diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium?
The canonical SMILES for diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium is C[P+](O)(O)O.O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium?
The InChIKey is NHAXCLNIEIWLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4.CH6O3P/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16;1-5(2,3)4/h1-14H;2-4H,1H3/q;+1.
What are the key properties of diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium?
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium has a molecular weight of 415.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium is sourced from PubChem (CID 158752634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).