benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid

C22H16O8 — CID 175078023

IUPACbenzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1.c1ccccc1
InChIInChI=1S/C16H10O8.C6H6/c17-13(18)9-1-7(2-10(5-9)14(19)20)8-3-11(15(21)22)6-12(4-8)16(23)24;1-2-4-6-5-3-1/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-6H
InChIKeyDBHADWATYUVHBV-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.83
Rot. Bonds5

About benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid

benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid (PubChem CID 175078023) has the molecular formula C22H16O8 and a molecular weight of 408.36 g/mol. Its IUPAC name is benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namebenzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
PubChem CID175078023
Molecular FormulaC22H16O8
Molecular Weight408.36 g/mol
Exact Mass408.08
IUPAC Namebenzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1.c1ccccc1
InChIInChI=1S/C16H10O8.C6H6/c17-13(18)9-1-7(2-10(5-9)14(19)20)8-3-11(15(21)22)6-12(4-8)16(23)24;1-2-4-6-5-3-1/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-6H
InChIKeyDBHADWATYUVHBV-UHFFFAOYSA-N
XLogP3.83
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 118103007
5-(3-carboxy-5-formylphenyl)benzene-1,3-dicarboxylic acid
CID 118439184

Frequently Asked Questions

What is the IUPAC name of benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid (CID 175078023) is benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1.c1ccccc1.
What is the InChIKey of benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid?
The InChIKey is DBHADWATYUVHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O8.C6H6/c17-13(18)9-1-7(2-10(5-9)14(19)20)8-3-11(15(21)22)6-12(4-8)16(23)24;1-2-4-6-5-3-1/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);1-6H.
What are the key properties of benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid?
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid has a molecular weight of 408.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175078023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).