3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid

C15H12O4 — CID 20843233

IUPAC3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid
SMILESO=C(O)C1(O)C(O)=CCc2ccc3ccccc3c21
InChIInChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-6,8,16,19H,7H2,(H,17,18)
InChIKeyIQVAPBWAHYSMLL-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.11
Rot. Bonds1

About 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid

3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid (PubChem CID 20843233) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid
PubChem CID20843233
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid
SMILESO=C(O)C1(O)C(O)=CCc2ccc3ccccc3c21
InChIInChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-6,8,16,19H,7H2,(H,17,18)
InChIKeyIQVAPBWAHYSMLL-UHFFFAOYSA-N
XLogP2.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
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CID 68928260
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CID 91110592
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
acetic acid;chrysene
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(2R)-3-oxo-2-phenyl-1H-benzo[g]indole-2-carboxylic acid
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5-amino-4-hydroxy-1-naphthalen-1-ylcyclohexa-2,4-diene-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid (CID 20843233) is 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid is O=C(O)C1(O)C(O)=CCc2ccc3ccccc3c21.
What is the InChIKey of 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid?
The InChIKey is IQVAPBWAHYSMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-6,8,16,19H,7H2,(H,17,18).
What are the key properties of 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid?
3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 2.11, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-1H-phenanthrene-4-carboxylic acid is sourced from PubChem (CID 20843233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).