ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate

C23H20F2O3 — CID 175896712

IUPACethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate
SMILESCCOC(=O)[C@@H](F)CC(C(=O)c1ccc2ccccc2c1)c1ccc(F)cc1
InChIInChI=1S/C23H20F2O3/c1-2-28-23(27)21(25)14-20(16-9-11-19(24)12-10-16)22(26)18-8-7-15-5-3-4-6-17(15)13-18/h3-13,20-21H,2,14H2,1H3/t20?,21-/m0/s1
InChIKeyIETOCQJBOBOXQE-LBAQZLPGSA-N
MW382.41 g/mol
LogP5.24
Rot. Bonds7

About ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate

ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate (PubChem CID 175896712) has the molecular formula C23H20F2O3 and a molecular weight of 382.41 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate
PubChem CID175896712
Molecular FormulaC23H20F2O3
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Nameethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate
SMILESCCOC(=O)[C@@H](F)CC(C(=O)c1ccc2ccccc2c1)c1ccc(F)cc1
InChIInChI=1S/C23H20F2O3/c1-2-28-23(27)21(25)14-20(16-9-11-19(24)12-10-16)22(26)18-8-7-15-5-3-4-6-17(15)13-18/h3-13,20-21H,2,14H2,1H3/t20?,21-/m0/s1
InChIKeyIETOCQJBOBOXQE-LBAQZLPGSA-N
XLogP5.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-fluoro-5-naphthalen-2-yl-4-(4-nitrophenyl)-5-oxopentanoate
CID 175896778
2,3-bis(4-fluorophenyl)-1-naphthalen-2-ylpropan-1-one
CID 135032887
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
ethyl (3R)-3-amino-2-fluoro-3-naphthalen-2-ylpropanoate
CID 171240068
dimethyl 2,4-bis(naphthalene-2-carbonyl)pentanedioate
CID 102483861
(2R)-2-(methylamino)-1-naphthalen-2-ylpentan-1-one
CID 124518898
2,2-bis(4-methylphenyl)-1-naphthalen-2-ylethanone
CID 56956568
1-naphthalen-2-yl-2,4-diphenylbutane-1,4-dione
CID 102389148
ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
CID 122395328
(2S)-2-bromo-1-naphthalen-2-ylpentan-1-one
CID 86328422
(2R)-2-amino-4-methyl-1-naphthalen-2-ylpentan-1-one
CID 102464315
2-amino-4-methyl-1-naphthalen-2-ylpentan-1-one
CID 116553536

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate?
The IUPAC name of ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate (CID 175896712) is ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate is CCOC(=O)[C@@H](F)CC(C(=O)c1ccc2ccccc2c1)c1ccc(F)cc1.
What is the InChIKey of ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate?
The InChIKey is IETOCQJBOBOXQE-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H20F2O3/c1-2-28-23(27)21(25)14-20(16-9-11-19(24)12-10-16)22(26)18-8-7-15-5-3-4-6-17(15)13-18/h3-13,20-21H,2,14H2,1H3/t20?,21-/m0/s1.
What are the key properties of ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate?
ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate has a molecular weight of 382.41 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate is sourced from PubChem (CID 175896712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).