diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid

C40H28O8 — CID 159584086

IUPACdiphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid
SMILESO=C(O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1C(=O)O.O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/2C20H14O4/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;21-19(22)16-12-11-15(13-7-3-1-4-8-13)17(18(16)20(23)24)14-9-5-2-6-10-14/h1-14H;1-12H,(H,21,22)(H,23,24)
InChIKeyMJJTWEXOVVZVCZ-UHFFFAOYSA-N
MW636.66 g/mol
LogP8.54
Rot. Bonds8

About diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid

diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid (PubChem CID 159584086) has the molecular formula C40H28O8 and a molecular weight of 636.66 g/mol. Its IUPAC name is diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid.

Molecular Properties

Compound Namediphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid
PubChem CID159584086
Molecular FormulaC40H28O8
Molecular Weight636.66 g/mol
Exact Mass636.18
IUPAC Namediphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid
SMILESO=C(O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1C(=O)O.O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1
InChIInChI=1S/2C20H14O4/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;21-19(22)16-12-11-15(13-7-3-1-4-8-13)17(18(16)20(23)24)14-9-5-2-6-10-14/h1-14H;1-12H,(H,21,22)(H,23,24)
InChIKeyMJJTWEXOVVZVCZ-UHFFFAOYSA-N
XLogP8.54
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
phenyl 2,3-dimethyl-4-phenylbenzoate
CID 118554965
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982
diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
6-octoxycarbonyl-2,3-diphenylbenzoic acid
CID 54199601
2-methyl-3,4-diphenylbenzoic acid
CID 118554966
4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
3-phenylphthalic acid;dihydrobromide
CID 67683459
phenyl 2-acetylbenzoate
CID 102060857
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551972

Frequently Asked Questions

What is the IUPAC name of diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid?
The IUPAC name of diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid (CID 159584086) is diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid.
What is the SMILES notation for diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid?
The canonical SMILES for diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid is O=C(O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1C(=O)O.O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid?
The InChIKey is MJJTWEXOVVZVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H14O4/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;21-19(22)16-12-11-15(13-7-3-1-4-8-13)17(18(16)20(23)24)14-9-5-2-6-10-14/h1-14H;1-12H,(H,21,22)(H,23,24).
What are the key properties of diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid?
diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid has a molecular weight of 636.66 g/mol, XLogP of 8.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl benzene-1,2-dicarboxylate;3,4-diphenylphthalic acid is sourced from PubChem (CID 159584086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).