2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid

C41H26F6O20 — CID 87653165

IUPAC2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid
SMILESCc1cc(C(c2c(F)c(C)c(OC(=O)c3ccc(C(=O)O)c(C(=O)O)c3)c(C(F)F)c2F)(C(F)(F)C(=O)O)C(C(=O)O)(C(=O)O)C(=O)O)cc(C)c1OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C41H26F6O20/c1-12-8-17(9-13(2)26(12)66-33(56)15-4-6-18(29(48)49)20(10-15)31(52)53)40(41(46,47)38(64)65,39(35(58)59,36(60)61)37(62)63)23-24(42)14(3)27(22(25(23)43)28(44)45)67-34(57)16-5-7-19(30(50)51)21(11-16)32(54)55/h4-11,28H,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeySQOQXQFQWIYBLF-UHFFFAOYSA-N
MW952.63 g/mol
LogP5.31
Rot. Bonds17

About 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid

2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid (PubChem CID 87653165) has the molecular formula C41H26F6O20 and a molecular weight of 952.63 g/mol. Its IUPAC name is 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid.

Molecular Properties

Compound Name2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid
PubChem CID87653165
Molecular FormulaC41H26F6O20
Molecular Weight952.63 g/mol
Exact Mass952.09
IUPAC Name2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid
SMILESCc1cc(C(c2c(F)c(C)c(OC(=O)c3ccc(C(=O)O)c(C(=O)O)c3)c(C(F)F)c2F)(C(F)(F)C(=O)O)C(C(=O)O)(C(=O)O)C(=O)O)cc(C)c1OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C41H26F6O20/c1-12-8-17(9-13(2)26(12)66-33(56)15-4-6-18(29(48)49)20(10-15)31(52)53)40(41(46,47)38(64)65,39(35(58)59,36(60)61)37(62)63)23-24(42)14(3)27(22(25(23)43)28(44)45)67-34(57)16-5-7-19(30(50)51)21(11-16)32(54)55/h4-11,28H,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeySQOQXQFQWIYBLF-UHFFFAOYSA-N
XLogP5.31
TPSA351.00 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500952.63
LogP ≤ 55.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid?
The IUPAC name of 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid (CID 87653165) is 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid.
What is the SMILES notation for 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid?
The canonical SMILES for 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid is Cc1cc(C(c2c(F)c(C)c(OC(=O)c3ccc(C(=O)O)c(C(=O)O)c3)c(C(F)F)c2F)(C(F)(F)C(=O)O)C(C(=O)O)(C(=O)O)C(=O)O)cc(C)c1OC(=O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid?
The InChIKey is SQOQXQFQWIYBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26F6O20/c1-12-8-17(9-13(2)26(12)66-33(56)15-4-6-18(29(48)49)20(10-15)31(52)53)40(41(46,47)38(64)65,39(35(58)59,36(60)61)37(62)63)23-24(42)14(3)27(22(25(23)43)28(44)45)67-34(57)16-5-7-19(30(50)51)21(11-16)32(54)55/h4-11,28H,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid?
2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid has a molecular weight of 952.63 g/mol, XLogP of 5.31, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dicarboxybenzoyl)oxy-3-(difluoromethyl)-2,6-difluoro-5-methylphenyl]-2-[4-(3,4-dicarboxybenzoyl)oxy-3,5-dimethylphenyl]-3,3-difluoropropane-1,1,1,3-tetracarboxylic acid is sourced from PubChem (CID 87653165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).