4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid

C30H18O6 — CID 139933830

IUPAC4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C#Cc3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H18O6/c31-27(23-11-15-25(16-12-23)29(33)34)21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)28(32)24-13-17-26(18-14-24)30(35)36/h3-18H,(H,33,34)(H,35,36)
InChIKeyXOJLUVVWXQZBHA-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.94
Rot. Bonds6

About 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid

4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid (PubChem CID 139933830) has the molecular formula C30H18O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
PubChem CID139933830
Molecular FormulaC30H18O6
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Name4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C#Cc3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H18O6/c31-27(23-11-15-25(16-12-23)29(33)34)21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)28(32)24-13-17-26(18-14-24)30(35)36/h3-18H,(H,33,34)(H,35,36)
InChIKeyXOJLUVVWXQZBHA-UHFFFAOYSA-N
XLogP4.94
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-carboxyethynyl)benzoic acid
CID 11106139
dipotassium;4-(4-carboxybenzoyl)benzoic acid;hydride
CID 175423080
[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
CID 19870024
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
CID 90005585
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
CID 134960614
terephthalic acid
CID 160582437
phenyl-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]methanone
CID 56958797
4-but-3-en-1-ynylbenzoic acid
CID 129168018
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid?
The IUPAC name of 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid (CID 139933830) is 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid is O=C(O)c1ccc(C(=O)c2ccc(C#Cc3ccc(C(=O)c4ccc(C(=O)O)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid?
The InChIKey is XOJLUVVWXQZBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O6/c31-27(23-11-15-25(16-12-23)29(33)34)21-7-3-19(4-8-21)1-2-20-5-9-22(10-6-20)28(32)24-13-17-26(18-14-24)30(35)36/h3-18H,(H,33,34)(H,35,36).
What are the key properties of 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid?
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid has a molecular weight of 474.47 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid is sourced from PubChem (CID 139933830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).