6-octoxycarbonyl-2,3-diphenylbenzoic acid

C28H30O4 — CID 54199601

IUPAC6-octoxycarbonyl-2,3-diphenylbenzoic acid
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C28H30O4/c1-2-3-4-5-6-13-20-32-28(31)24-19-18-23(21-14-9-7-10-15-21)25(26(24)27(29)30)22-16-11-8-12-17-22/h7-12,14-19H,2-6,13,20H2,1H3,(H,29,30)
InChIKeyPOHCHFITTDPMFF-UHFFFAOYSA-N
MW430.54 g/mol
LogP7.24
Rot. Bonds11

About 6-octoxycarbonyl-2,3-diphenylbenzoic acid

6-octoxycarbonyl-2,3-diphenylbenzoic acid (PubChem CID 54199601) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 6-octoxycarbonyl-2,3-diphenylbenzoic acid.

Molecular Properties

Compound Name6-octoxycarbonyl-2,3-diphenylbenzoic acid
PubChem CID54199601
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name6-octoxycarbonyl-2,3-diphenylbenzoic acid
SMILESCCCCCCCCOC(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C28H30O4/c1-2-3-4-5-6-13-20-32-28(31)24-19-18-23(21-14-9-7-10-15-21)25(26(24)27(29)30)22-16-11-8-12-17-22/h7-12,14-19H,2-6,13,20H2,1H3,(H,29,30)
InChIKeyPOHCHFITTDPMFF-UHFFFAOYSA-N
XLogP7.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
3-octoxycarbonylphthalic acid
CID 141109904
tetrakis-decyl 5-phenylbenzene-1,2,3,4-tetracarboxylate
CID 139855018
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;2-phenylaniline
CID 174917256
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
1,1'-biphenyl;didodecyl 4-[3,4-bis(dodecoxycarbonyl)phenyl]-3-sulfanylbenzene-1,2-dicarboxylate
CID 88696853
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of 6-octoxycarbonyl-2,3-diphenylbenzoic acid?
The IUPAC name of 6-octoxycarbonyl-2,3-diphenylbenzoic acid (CID 54199601) is 6-octoxycarbonyl-2,3-diphenylbenzoic acid.
What is the SMILES notation for 6-octoxycarbonyl-2,3-diphenylbenzoic acid?
The canonical SMILES for 6-octoxycarbonyl-2,3-diphenylbenzoic acid is CCCCCCCCOC(=O)c1ccc(-c2ccccc2)c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 6-octoxycarbonyl-2,3-diphenylbenzoic acid?
The InChIKey is POHCHFITTDPMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-2-3-4-5-6-13-20-32-28(31)24-19-18-23(21-14-9-7-10-15-21)25(26(24)27(29)30)22-16-11-8-12-17-22/h7-12,14-19H,2-6,13,20H2,1H3,(H,29,30).
What are the key properties of 6-octoxycarbonyl-2,3-diphenylbenzoic acid?
6-octoxycarbonyl-2,3-diphenylbenzoic acid has a molecular weight of 430.54 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octoxycarbonyl-2,3-diphenylbenzoic acid is sourced from PubChem (CID 54199601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).