4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid

C29H20O8 — CID 162704125

IUPAC4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid
SMILESO=COc1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H20O8/c30-17-37-25-15-13-24(14-16-25)29(21-7-1-18(2-8-21)26(31)32,22-9-3-19(4-10-22)27(33)34)23-11-5-20(6-12-23)28(35)36/h1-17H,(H,31,32)(H,33,34)(H,35,36)
InChIKeyXIUNXYSZVMFRLW-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.70
Rot. Bonds9

About 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid

4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid (PubChem CID 162704125) has the molecular formula C29H20O8 and a molecular weight of 496.47 g/mol. Its IUPAC name is 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid
PubChem CID162704125
Molecular FormulaC29H20O8
Molecular Weight496.47 g/mol
Exact Mass496.12
IUPAC Name4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid
SMILESO=COc1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H20O8/c30-17-37-25-15-13-24(14-16-25)29(21-7-1-18(2-8-21)26(31)32,22-9-3-19(4-10-22)27(33)34)23-11-5-20(6-12-23)28(35)36/h1-17H,(H,31,32)(H,33,34)(H,35,36)
InChIKeyXIUNXYSZVMFRLW-UHFFFAOYSA-N
XLogP4.70
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-hydroxyphenyl)-diphenylmethyl]phenyl] formate
CID 89040248
4-[(1R,2R)-2-(4-formyloxyphenyl)cyclobutyl]benzoic acid
CID 155629640
(4-tert-butylphenyl) formate
CID 15727718
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 58868231
4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid
CID 158262910
4-[13-(4-formyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoic acid
CID 58301299
[4-(2-hydroxy-2-methylpropanoyl)phenyl] formate
CID 118441613
4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid
CID 102358127
phenyl 4-formyloxybenzoate
CID 118686744
7-formyloxy-9-oxofluorene-2-carboxylic acid
CID 58307545
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
[4-(ethylcarbamoyl)phenyl] formate
CID 165120828

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid?
The IUPAC name of 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid (CID 162704125) is 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid?
The canonical SMILES for 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid is O=COc1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid?
The InChIKey is XIUNXYSZVMFRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O8/c30-17-37-25-15-13-24(14-16-25)29(21-7-1-18(2-8-21)26(31)32,22-9-3-19(4-10-22)27(33)34)23-11-5-20(6-12-23)28(35)36/h1-17H,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid?
4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid has a molecular weight of 496.47 g/mol, XLogP of 4.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-carboxyphenyl)-(4-formyloxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 162704125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).