2-hydroxy-3-phenanthren-3-ylbenzoic acid

C21H14O3 — CID 174782186

IUPAC2-hydroxy-3-phenanthren-3-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccc3ccc4ccccc4c3c2)c1O
InChIInChI=1S/C21H14O3/c22-20-17(6-3-7-18(20)21(23)24)15-11-10-14-9-8-13-4-1-2-5-16(13)19(14)12-15/h1-12,22H,(H,23,24)
InChIKeyWSEICXHEGXBJKX-UHFFFAOYSA-N
MW314.34 g/mol
LogP5.06
Rot. Bonds2

About 2-hydroxy-3-phenanthren-3-ylbenzoic acid

2-hydroxy-3-phenanthren-3-ylbenzoic acid (PubChem CID 174782186) has the molecular formula C21H14O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-hydroxy-3-phenanthren-3-ylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-phenanthren-3-ylbenzoic acid
PubChem CID174782186
Molecular FormulaC21H14O3
Molecular Weight314.34 g/mol
Exact Mass314.09
IUPAC Name2-hydroxy-3-phenanthren-3-ylbenzoic acid
SMILESO=C(O)c1cccc(-c2ccc3ccc4ccccc4c3c2)c1O
InChIInChI=1S/C21H14O3/c22-20-17(6-3-7-18(20)21(23)24)15-11-10-14-9-8-13-4-1-2-5-16(13)19(14)12-15/h1-12,22H,(H,23,24)
InChIKeyWSEICXHEGXBJKX-UHFFFAOYSA-N
XLogP5.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.34
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-phenylbenzoic acid;hydrate
CID 141168272
3-hydroxy-4-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 178068775
9-phenanthren-3-yl-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
CID 163801714
6-(10-phenanthren-3-ylanthracen-9-yl)benzene-1,2,3,4,5-pentol
CID 155392957
2-hydroxy-3-(2-phenylphenyl)benzoic acid
CID 67822406
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 57264247
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
benzo[a]anthracene-9,10-dicarboxylic acid
CID 175115452
8-[1-(8-carboxynaphthalen-1-yl)naphthalen-2-yl]naphthalene-1-carboxylic acid
CID 175733393
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
1-picen-2-ylpicene
CID 173311295
6-[7-[10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphthalen-1-yl]benzene-1,2,3,4,5-pentol
CID 144837195

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-phenanthren-3-ylbenzoic acid?
The IUPAC name of 2-hydroxy-3-phenanthren-3-ylbenzoic acid (CID 174782186) is 2-hydroxy-3-phenanthren-3-ylbenzoic acid.
What is the SMILES notation for 2-hydroxy-3-phenanthren-3-ylbenzoic acid?
The canonical SMILES for 2-hydroxy-3-phenanthren-3-ylbenzoic acid is O=C(O)c1cccc(-c2ccc3ccc4ccccc4c3c2)c1O.
What is the InChIKey of 2-hydroxy-3-phenanthren-3-ylbenzoic acid?
The InChIKey is WSEICXHEGXBJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O3/c22-20-17(6-3-7-18(20)21(23)24)15-11-10-14-9-8-13-4-1-2-5-16(13)19(14)12-15/h1-12,22H,(H,23,24).
What are the key properties of 2-hydroxy-3-phenanthren-3-ylbenzoic acid?
2-hydroxy-3-phenanthren-3-ylbenzoic acid has a molecular weight of 314.34 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-phenanthren-3-ylbenzoic acid is sourced from PubChem (CID 174782186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).