6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione

C21H14F3NO5 — CID 142008672

IUPAC6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione
SMILESCC(Oc1c(O)c2c(c3cccnc13)C(=O)c1ccccc1C2=O)[C@H](O)C(F)(F)F
InChIInChI=1S/C21H14F3NO5/c1-9(20(29)21(22,23)24)30-19-15-12(7-4-8-25-15)13-14(18(19)28)17(27)11-6-3-2-5-10(11)16(13)26/h2-9,20,28-29H,1H3/t9?,20-/m0/s1
InChIKeyHMOZNRODOJXQRN-REVXXAFSSA-N
MW417.34 g/mol
LogP3.41
Rot. Bonds3

About 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione

6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione (PubChem CID 142008672) has the molecular formula C21H14F3NO5 and a molecular weight of 417.34 g/mol. Its IUPAC name is 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione.

Molecular Properties

Compound Name6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione
PubChem CID142008672
Molecular FormulaC21H14F3NO5
Molecular Weight417.34 g/mol
Exact Mass417.08
IUPAC Name6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione
SMILESCC(Oc1c(O)c2c(c3cccnc13)C(=O)c1ccccc1C2=O)[C@H](O)C(F)(F)F
InChIInChI=1S/C21H14F3NO5/c1-9(20(29)21(22,23)24)30-19-15-12(7-4-8-25-15)13-14(18(19)28)17(27)11-6-3-2-5-10(11)16(13)26/h2-9,20,28-29H,1H3/t9?,20-/m0/s1
InChIKeyHMOZNRODOJXQRN-REVXXAFSSA-N
XLogP3.41
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione with MolForge

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Related Compounds

5-(2-fluoro-3,4,5-trihydroxyhexoxy)-6-hydroxynaphtho[2,3-f]quinoline-7,12-dione
CID 142008657
6-hydroxy-5-(3,4,5-trihydroxy-2-methoxyhexoxy)naphtho[2,3-f]quinoline-7,12-dione
CID 142008654
5-(5-amino-3-fluoro-4-hydroxy-6-methyloxan-2-yl)oxy-6-hydroxynaphtho[2,3-f]quinoline-7,12-dione
CID 142008684
5,12-dihydroxy-4-methylnaphtho[2,3-g]quinoline-6,11-dione
CID 135703653
phenanthro[9,10-g]quinoline-9,14-dione
CID 71437214
anthracene-9,10-diol;anthracene-9,10-dione
CID 88635748
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione
CID 70603510
2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxylic acid
CID 66275211
6,11-dihydroxy-8,9-bis(methylsulfanyl)tetracene-5,12-dione
CID 70940434
[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-b]pyridin-4-yl] methanesulfonate
CID 52932785

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione?
The IUPAC name of 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione (CID 142008672) is 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione.
What is the SMILES notation for 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione?
The canonical SMILES for 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione is CC(Oc1c(O)c2c(c3cccnc13)C(=O)c1ccccc1C2=O)[C@H](O)C(F)(F)F.
What is the InChIKey of 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione?
The InChIKey is HMOZNRODOJXQRN-REVXXAFSSA-N. The full InChI is InChI=1S/C21H14F3NO5/c1-9(20(29)21(22,23)24)30-19-15-12(7-4-8-25-15)13-14(18(19)28)17(27)11-6-3-2-5-10(11)16(13)26/h2-9,20,28-29H,1H3/t9?,20-/m0/s1.
What are the key properties of 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione?
6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione has a molecular weight of 417.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(3S)-4,4,4-trifluoro-3-hydroxybutan-2-yl]oxynaphtho[2,3-f]quinoline-7,12-dione is sourced from PubChem (CID 142008672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).