2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one

C20H13F5O2 — CID 71505979

IUPAC2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one
SMILESO=C(c1ccc2ccccc2c1)C(F)(F)C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H13F5O2/c21-19(22,18(27,20(23,24)25)16-8-2-1-3-9-16)17(26)15-11-10-13-6-4-5-7-14(13)12-15/h1-12,27H
InChIKeyRHTZUDNEYFHTQT-UHFFFAOYSA-N
MW380.31 g/mol
LogP5.11
Rot. Bonds4

About 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one

2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one (PubChem CID 71505979) has the molecular formula C20H13F5O2 and a molecular weight of 380.31 g/mol. Its IUPAC name is 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one.

Molecular Properties

Compound Name2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one
PubChem CID71505979
Molecular FormulaC20H13F5O2
Molecular Weight380.31 g/mol
Exact Mass380.08
IUPAC Name2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one
SMILESO=C(c1ccc2ccccc2c1)C(F)(F)C(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H13F5O2/c21-19(22,18(27,20(23,24)25)16-8-2-1-3-9-16)17(26)15-11-10-13-6-4-5-7-14(13)12-15/h1-12,27H
InChIKeyRHTZUDNEYFHTQT-UHFFFAOYSA-N
XLogP5.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.31
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-Anthracenecarboxylic acid
CID 2201
3-Hydroxy-1H-phenalen-1-one
CID 139030
Ortho-(1-naphthoyl)benzoic acid
CID 78723
3-Phenanthrenecarboxylic acid
CID 24056
Cd564
CID 2605
1,1'-Binaphthyl-2,2'-dicarboxylic acid
CID 2810167
Phenanthrene-4-carboxylic acid
CID 181727
2-Anthracenecarboxylic Acid
CID 101325
(R)-4-(4-(2,2-difluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630568
(R)-4-(4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630802
3-Perylenecarboxylic acid
CID 10990114
3-(Naphthalen-2-yl)benzoic acid
CID 2760150

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one?
The IUPAC name of 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one (CID 71505979) is 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one.
What is the SMILES notation for 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one?
The canonical SMILES for 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one is O=C(c1ccc2ccccc2c1)C(F)(F)C(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one?
The InChIKey is RHTZUDNEYFHTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5O2/c21-19(22,18(27,20(23,24)25)16-8-2-1-3-9-16)17(26)15-11-10-13-6-4-5-7-14(13)12-15/h1-12,27H.
What are the key properties of 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one?
2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one has a molecular weight of 380.31 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,4-pentafluoro-3-hydroxy-1-naphthalen-2-yl-3-phenylbutan-1-one is sourced from PubChem (CID 71505979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).