4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid

C19H16O7 — CID 138726087

IUPAC4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
SMILESCC(C)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C19H16O7/c1-9(2)12-5-3-10(7-14(12)18(23)24)16(20)11-4-6-13(17(21)22)15(8-11)19(25)26/h3-9H,1-2H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyDQOPEXYSPLGFJS-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.14
Rot. Bonds6

About 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid

4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid (PubChem CID 138726087) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid.

Molecular Properties

Compound Name4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
PubChem CID138726087
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
SMILESCC(C)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C19H16O7/c1-9(2)12-5-3-10(7-14(12)18(23)24)16(20)11-4-6-13(17(21)22)15(8-11)19(25)26/h3-9H,1-2H3,(H,21,22)(H,23,24)(H,25,26)
InChIKeyDQOPEXYSPLGFJS-UHFFFAOYSA-N
XLogP3.14
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoylphthalic acid;bis(carbon dioxide)
CID 159894307
4-(4-carboxy-3-propan-2-yloxycarbonylbenzoyl)-2-propan-2-yloxycarbonylbenzoic acid
CID 54551739
4-[2-(4-methylphenyl)-2-oxoacetyl]phthalic acid
CID 70344518
4-(3-tert-butylbenzoyl)phthalic acid
CID 174762962
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
4-(2-methylbenzoyl)phthalic acid
CID 22362607
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
4-carbonochloridoylphthalic acid
CID 15105982
4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)
CID 67650457

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid?
The IUPAC name of 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid (CID 138726087) is 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid.
What is the SMILES notation for 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid?
The canonical SMILES for 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid is CC(C)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid?
The InChIKey is DQOPEXYSPLGFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-9(2)12-5-3-10(7-14(12)18(23)24)16(20)11-4-6-13(17(21)22)15(8-11)19(25)26/h3-9H,1-2H3,(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid?
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid has a molecular weight of 356.33 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid is sourced from PubChem (CID 138726087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).