4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid

C17H10F2O8 — CID 150972668

IUPAC4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)c(C(=O)O)c2C(F)F)cc1C(=O)O
InChIInChI=1S/C17H10F2O8/c18-13(19)11-7(3-4-9(15(22)23)12(11)17(26)27)6-1-2-8(14(20)21)10(5-6)16(24)25/h1-5,13H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyLOLBLCBTNZZVEE-UHFFFAOYSA-N
MW380.26 g/mol
LogP3.08
Rot. Bonds6

About 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid

4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid (PubChem CID 150972668) has the molecular formula C17H10F2O8 and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid.

Molecular Properties

Compound Name4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid
PubChem CID150972668
Molecular FormulaC17H10F2O8
Molecular Weight380.26 g/mol
Exact Mass380.03
IUPAC Name4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)c(C(=O)O)c2C(F)F)cc1C(=O)O
InChIInChI=1S/C17H10F2O8/c18-13(19)11-7(3-4-9(15(22)23)12(11)17(26)27)6-1-2-8(14(20)21)10(5-6)16(24)25/h1-5,13H,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyLOLBLCBTNZZVEE-UHFFFAOYSA-N
XLogP3.08
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dicarboxyphenyl)-3-(trifluoromethyl)phthalic acid
CID 69217251
4-[2-(3,4-dicarboxyphenyl)phenyl]phthalic acid
CID 19890142
3-(3,4-dicarboxyphenyl)-4-phenylphthalic acid
CID 54120175
4-(2-fluorophenyl)phthalic acid
CID 71119653
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
4-[3-carboxy-4-[2-carboxy-4-(3,4-dicarboxyphenyl)benzoyl]oxycarbonylphenyl]phthalic acid
CID 19934257
3-tert-butyl-2-(difluoromethyl)-4-phenylbenzoic acid
CID 174997569
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
4-hydroxyphthalic acid;hydrate
CID 171991193
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
2-acetyl-4-(3,4-diacetylphenyl)benzoic acid
CID 54415638
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid?
The IUPAC name of 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid (CID 150972668) is 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid.
What is the SMILES notation for 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid?
The canonical SMILES for 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid is O=C(O)c1ccc(-c2ccc(C(=O)O)c(C(=O)O)c2C(F)F)cc1C(=O)O.
What is the InChIKey of 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid?
The InChIKey is LOLBLCBTNZZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2O8/c18-13(19)11-7(3-4-9(15(22)23)12(11)17(26)27)6-1-2-8(14(20)21)10(5-6)16(24)25/h1-5,13H,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid?
4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid has a molecular weight of 380.26 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dicarboxyphenyl)-3-(difluoromethyl)phthalic acid is sourced from PubChem (CID 150972668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).