5-anthracen-1-ylbenzene-1,3-dicarboxylic acid

C22H14O4 — CID 175006474

IUPAC5-anthracen-1-ylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cccc3cc4ccccc4cc23)c1
InChIInChI=1S/C22H14O4/c23-21(24)17-9-16(10-18(11-17)22(25)26)19-7-3-6-15-8-13-4-1-2-5-14(13)12-20(15)19/h1-12H,(H,23,24)(H,25,26)
InChIKeySYTXOTUCEFLCDZ-UHFFFAOYSA-N
MW342.35 g/mol
LogP5.06
Rot. Bonds3

About 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid

5-anthracen-1-ylbenzene-1,3-dicarboxylic acid (PubChem CID 175006474) has the molecular formula C22H14O4 and a molecular weight of 342.35 g/mol. Its IUPAC name is 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-anthracen-1-ylbenzene-1,3-dicarboxylic acid
PubChem CID175006474
Molecular FormulaC22H14O4
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name5-anthracen-1-ylbenzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cccc3cc4ccccc4cc23)c1
InChIInChI=1S/C22H14O4/c23-21(24)17-9-16(10-18(11-17)22(25)26)19-7-3-6-15-8-13-4-1-2-5-14(13)12-20(15)19/h1-12H,(H,23,24)(H,25,26)
InChIKeySYTXOTUCEFLCDZ-UHFFFAOYSA-N
XLogP5.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

hydron;1-phenylanthracene
CID 174351162
5-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 53218447
1-(2-phenylphenyl)anthracene
CID 21435778
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 57264247
1-(3,4,5-trifluorophenyl)anthracene
CID 87425952
4-naphthalen-1-ylbenzoic acid
CID 2760151
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid
CID 139915761
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
1-(4-bromophenyl)anthracene
CID 141156344
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
4-anthracen-1-ylaniline
CID 18974595

Frequently Asked Questions

What is the IUPAC name of 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid (CID 175006474) is 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2cccc3cc4ccccc4cc23)c1.
What is the InChIKey of 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid?
The InChIKey is SYTXOTUCEFLCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O4/c23-21(24)17-9-16(10-18(11-17)22(25)26)19-7-3-6-15-8-13-4-1-2-5-14(13)12-20(15)19/h1-12H,(H,23,24)(H,25,26).
What are the key properties of 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid?
5-anthracen-1-ylbenzene-1,3-dicarboxylic acid has a molecular weight of 342.35 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-1-ylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175006474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).