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

C28H19BrO6 — CID 102358127

IUPAC4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Br)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H19BrO6/c29-24-15-13-23(14-16-24)28(20-7-1-17(2-8-20)25(30)31,21-9-3-18(4-10-21)26(32)33)22-11-5-19(6-12-22)27(34)35/h1-16H,(H,30,31)(H,32,33)(H,34,35)
InChIKeyAGXKUUKCBOZQFF-UHFFFAOYSA-N
MW531.36 g/mol
LogP5.93
Rot. Bonds7

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

4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid (PubChem CID 102358127) has the molecular formula C28H19BrO6 and a molecular weight of 531.36 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid
PubChem CID102358127
Molecular FormulaC28H19BrO6
Molecular Weight531.36 g/mol
Exact Mass530.04
IUPAC Name4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccc(Br)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H19BrO6/c29-24-15-13-23(14-16-24)28(20-7-1-17(2-8-20)25(30)31,21-9-3-18(4-10-21)26(32)33)22-11-5-19(6-12-22)27(34)35/h1-16H,(H,30,31)(H,32,33)(H,34,35)
InChIKeyAGXKUUKCBOZQFF-UHFFFAOYSA-N
XLogP5.93
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromobenzoic acid;copper
CID 67824318
terephthalic acid
CID 160582437
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
bis(4-tritylbenzoic acid);1,4-xylene
CID 139197830
4-[amino-(4-bromophenyl)methyl]benzoic acid
CID 116938745
bromoruthenium;terephthalic acid
CID 87470713
4-[4-[(4-bromophenyl)carbamoyl]phenyl]benzoic acid
CID 155193999
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
chromium;terephthalic acid
CID 87187082
terephthalic acid;dihydrofluoride
CID 70485309

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid?
The IUPAC name of 4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid (CID 102358127) is 4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid is O=C(O)c1ccc(C(c2ccc(Br)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid?
The InChIKey is AGXKUUKCBOZQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrO6/c29-24-15-13-23(14-16-24)28(20-7-1-17(2-8-20)25(30)31,21-9-3-18(4-10-21)26(32)33)22-11-5-19(6-12-22)27(34)35/h1-16H,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid?
4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid has a molecular weight of 531.36 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-bis(4-carboxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 102358127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).