4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid

C16H8F2O4 — CID 11493184

IUPAC4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C16H8F2O4/c17-13-6-4-10(8-14(13)18)2-1-9-3-5-11(15(19)20)12(7-9)16(21)22/h3-8H,(H,19,20)(H,21,22)
InChIKeyMAOCSRIHCMCJOH-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.76
Rot. Bonds2

About 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid

4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid (PubChem CID 11493184) has the molecular formula C16H8F2O4 and a molecular weight of 302.23 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
PubChem CID11493184
Molecular FormulaC16H8F2O4
Molecular Weight302.23 g/mol
Exact Mass302.04
IUPAC Name4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(F)c(F)c2)cc1C(=O)O
InChIInChI=1S/C16H8F2O4/c17-13-6-4-10(8-14(13)18)2-1-9-3-5-11(15(19)20)12(7-9)16(21)22/h3-8H,(H,19,20)(H,21,22)
InChIKeyMAOCSRIHCMCJOH-UHFFFAOYSA-N
XLogP2.76
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
CID 59676282
2-fluoro-5-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486783
4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid
CID 24823169
4-(3,3-difluoroprop-1-ynyl)-1,2-difluorobenzene
CID 172724217
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
2,3-diborono-4-fluorobenzoic acid
CID 156770264
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid?
The IUPAC name of 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid (CID 11493184) is 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid is O=C(O)c1ccc(C#Cc2ccc(F)c(F)c2)cc1C(=O)O.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid?
The InChIKey is MAOCSRIHCMCJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2O4/c17-13-6-4-10(8-14(13)18)2-1-9-3-5-11(15(19)20)12(7-9)16(21)22/h3-8H,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid?
4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid has a molecular weight of 302.23 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid is sourced from PubChem (CID 11493184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).