2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid

C18H10O4 — CID 22140181

IUPAC2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
SMILESC#Cc1ccc(-c2ccc(C#C)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C18H10O4/c1-3-11-5-7-13(15(9-11)17(19)20)14-8-6-12(4-2)10-16(14)18(21)22/h1-2,5-10H,(H,19,20)(H,21,22)
InChIKeyMQHRKNJOTXZJFY-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.71
Rot. Bonds3

About 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid

2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid (PubChem CID 22140181) has the molecular formula C18H10O4 and a molecular weight of 290.27 g/mol. Its IUPAC name is 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
PubChem CID22140181
Molecular FormulaC18H10O4
Molecular Weight290.27 g/mol
Exact Mass290.06
IUPAC Name2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid
SMILESC#Cc1ccc(-c2ccc(C#C)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C18H10O4/c1-3-11-5-7-13(15(9-11)17(19)20)14-8-6-12(4-2)10-16(14)18(21)22/h1-2,5-10H,(H,19,20)(H,21,22)
InChIKeyMQHRKNJOTXZJFY-UHFFFAOYSA-N
XLogP2.71
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid?
The IUPAC name of 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid (CID 22140181) is 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid.
What is the SMILES notation for 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid?
The canonical SMILES for 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid is C#Cc1ccc(-c2ccc(C#C)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid?
The InChIKey is MQHRKNJOTXZJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10O4/c1-3-11-5-7-13(15(9-11)17(19)20)14-8-6-12(4-2)10-16(14)18(21)22/h1-2,5-10H,(H,19,20)(H,21,22).
What are the key properties of 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid?
2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid has a molecular weight of 290.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-4-ethynylphenyl)-5-ethynylbenzoic acid is sourced from PubChem (CID 22140181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).