5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid

C16H10O7 — CID 118439184

IUPAC5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
SMILESO=Cc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C16H10O7/c17-7-8-1-9(3-11(2-8)14(18)19)10-4-12(15(20)21)6-13(5-10)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyWOTLDQJWLKHUER-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.26
Rot. Bonds5

About 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid

5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid (PubChem CID 118439184) has the molecular formula C16H10O7 and a molecular weight of 314.25 g/mol. Its IUPAC name is 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
PubChem CID118439184
Molecular FormulaC16H10O7
Molecular Weight314.25 g/mol
Exact Mass314.04
IUPAC Name5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
SMILESO=Cc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C16H10O7/c17-7-8-1-9(3-11(2-8)14(18)19)10-4-12(15(20)21)6-13(5-10)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKeyWOTLDQJWLKHUER-UHFFFAOYSA-N
XLogP2.26
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(3-carboxy-5-formylphenyl)-2-pyridinyl]benzene-1,3-dicarboxylic acid
CID 130282829
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
3-formyl-5-methylbenzoic acid
CID 19788173
4-[4-[3,5-bis[4-(4-formylphenyl)phenyl]phenyl]phenyl]benzoic acid
CID 90463094
methyl 3-formyl-5-phenylbenzoate
CID 88561174
3-formyl-5-(trifluoromethoxy)benzoic acid
CID 154727146
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
CID 5246292

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid (CID 118439184) is 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid is O=Cc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1.
What is the InChIKey of 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is WOTLDQJWLKHUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O7/c17-7-8-1-9(3-11(2-8)14(18)19)10-4-12(15(20)21)6-13(5-10)16(22)23/h1-7H,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid?
5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid has a molecular weight of 314.25 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118439184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).