2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid

C32H18O7 — CID 87528998

IUPAC2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid
SMILESC#Cc1cccc(-c2ccc(C(=O)O)c(C(=O)OC(=O)c3cc(-c4cccc(C#C)c4)ccc3C(=O)O)c2)c1
InChIInChI=1S/C32H18O7/c1-3-19-7-5-9-21(15-19)23-11-13-25(29(33)34)27(17-23)31(37)39-32(38)28-18-24(12-14-26(28)30(35)36)22-10-6-8-20(4-2)16-22/h1-2,5-18H,(H,33,34)(H,35,36)
InChIKeyZOYGAGVWSSPLGR-UHFFFAOYSA-N
MW514.49 g/mol
LogP5.38
Rot. Bonds6

About 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid

2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid (PubChem CID 87528998) has the molecular formula C32H18O7 and a molecular weight of 514.49 g/mol. Its IUPAC name is 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid.

Molecular Properties

Compound Name2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid
PubChem CID87528998
Molecular FormulaC32H18O7
Molecular Weight514.49 g/mol
Exact Mass514.11
IUPAC Name2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid
SMILESC#Cc1cccc(-c2ccc(C(=O)O)c(C(=O)OC(=O)c3cc(-c4cccc(C#C)c4)ccc3C(=O)O)c2)c1
InChIInChI=1S/C32H18O7/c1-3-19-7-5-9-21(15-19)23-11-13-25(29(33)34)27(17-23)31(37)39-32(38)28-18-24(12-14-26(28)30(35)36)22-10-6-8-20(4-2)16-22/h1-2,5-18H,(H,33,34)(H,35,36)
InChIKeyZOYGAGVWSSPLGR-UHFFFAOYSA-N
XLogP5.38
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.49
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-carboxy-5-(4-ethynylphenyl)benzoyl]oxycarbonyl-4-(4-ethynylphenyl)benzoic acid
CID 87528854
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
2-(3-ethynylphenyl)benzene-1,3-dicarboxylic acid
CID 150178179
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
3-ethynylbenzoic acid
CID 15897047
5-[2-(4,5-dicarboxy-2-ethynoxycarbonylbenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 90016896
3-(3-carboxyphenyl)-5-ethynylbenzoic acid
CID 139969699
(2-chloro-4-phenylbenzoyl) 2-chloro-4-phenylbenzoate
CID 54281074
2-ethynyl-5-phenylbenzene-1,3-dicarboxylic acid
CID 150211011
2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
CID 22140181
5-benzoyloxycarbonylbenzene-1,2,4-tricarboxylic acid
CID 141440230
4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid?
The IUPAC name of 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid (CID 87528998) is 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid.
What is the SMILES notation for 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid?
The canonical SMILES for 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid is C#Cc1cccc(-c2ccc(C(=O)O)c(C(=O)OC(=O)c3cc(-c4cccc(C#C)c4)ccc3C(=O)O)c2)c1.
What is the InChIKey of 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid?
The InChIKey is ZOYGAGVWSSPLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O7/c1-3-19-7-5-9-21(15-19)23-11-13-25(29(33)34)27(17-23)31(37)39-32(38)28-18-24(12-14-26(28)30(35)36)22-10-6-8-20(4-2)16-22/h1-2,5-18H,(H,33,34)(H,35,36).
What are the key properties of 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid?
2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid has a molecular weight of 514.49 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxy-5-(3-ethynylphenyl)benzoyl]oxycarbonyl-4-(3-ethynylphenyl)benzoic acid is sourced from PubChem (CID 87528998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).