9-(4-hydroxyphenyl)anthracene-1-carboxylic acid

C21H14O3 — CID 174994514

IUPAC9-(4-hydroxyphenyl)anthracene-1-carboxylic acid
SMILESO=C(O)c1cccc2cc3ccccc3c(-c3ccc(O)cc3)c12
InChIInChI=1S/C21H14O3/c22-16-10-8-13(9-11-16)19-17-6-2-1-4-14(17)12-15-5-3-7-18(20(15)19)21(23)24/h1-12,22H,(H,23,24)
InChIKeyDFKMYTUASGRBNR-UHFFFAOYSA-N
MW314.34 g/mol
LogP5.06
Rot. Bonds2

About 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid

9-(4-hydroxyphenyl)anthracene-1-carboxylic acid (PubChem CID 174994514) has the molecular formula C21H14O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid.

Molecular Properties

Compound Name9-(4-hydroxyphenyl)anthracene-1-carboxylic acid
PubChem CID174994514
Molecular FormulaC21H14O3
Molecular Weight314.34 g/mol
Exact Mass314.09
IUPAC Name9-(4-hydroxyphenyl)anthracene-1-carboxylic acid
SMILESO=C(O)c1cccc2cc3ccccc3c(-c3ccc(O)cc3)c12
InChIInChI=1S/C21H14O3/c22-16-10-8-13(9-11-16)19-17-6-2-1-4-14(17)12-15-5-3-7-18(20(15)19)21(23)24/h1-12,22H,(H,23,24)
InChIKeyDFKMYTUASGRBNR-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_2', 'substructure': 'N/A'}

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Related Compounds

anthracene-1,9-dicarboxylic acid
CID 13155838
dizinc;4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 161380259
3-hydroxy-4-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 178068775
4-naphtho[3,2-b][1]benzothiol-11-ylphenol
CID 10782388
3-hydroxy-4-phenylnaphthalene-2-carboxamide
CID 20573935
2-hydroxy-3-phenanthren-3-ylbenzoic acid
CID 174782186
anthracene;naphthalene-1,4,5,8-tetracarboxylic acid
CID 160688323
7,8-dihydroxynaphthalene-1,6-dicarboxylic acid
CID 71430737
3-(1-adamantyl)-1-(4-hydroxyphenyl)naphthalene-2-carboxylic acid
CID 23219124
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid
CID 87600866
3-methyl-2-tetracen-5-ylbenzoic acid
CID 90199258

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid?
The IUPAC name of 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid (CID 174994514) is 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid.
What is the SMILES notation for 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid?
The canonical SMILES for 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid is O=C(O)c1cccc2cc3ccccc3c(-c3ccc(O)cc3)c12.
What is the InChIKey of 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid?
The InChIKey is DFKMYTUASGRBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O3/c22-16-10-8-13(9-11-16)19-17-6-2-1-4-14(17)12-15-5-3-7-18(20(15)19)21(23)24/h1-12,22H,(H,23,24).
What are the key properties of 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid?
9-(4-hydroxyphenyl)anthracene-1-carboxylic 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 9-(4-hydroxyphenyl)anthracene-1-carboxylic acid is sourced from PubChem (CID 174994514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).