(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid

C19H18ClFO4 — CID 156884247

IUPAC(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid
SMILESO=C(CC[C@@H](Cc1cccc(F)c1)C(=O)O)OCc1cccc(Cl)c1
InChIInChI=1S/C19H18ClFO4/c20-16-5-1-4-14(10-16)12-25-18(22)8-7-15(19(23)24)9-13-3-2-6-17(21)11-13/h1-6,10-11,15H,7-9,12H2,(H,23,24)/t15-/m0/s1
InChIKeyLIKGXXZCFCBTQR-HNNXBMFYSA-N
MW364.80 g/mol
LogP4.25
Rot. Bonds8

About (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid

(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid (PubChem CID 156884247) has the molecular formula C19H18ClFO4 and a molecular weight of 364.80 g/mol. Its IUPAC name is (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid
PubChem CID156884247
Molecular FormulaC19H18ClFO4
Molecular Weight364.80 g/mol
Exact Mass364.09
IUPAC Name(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid
SMILESO=C(CC[C@@H](Cc1cccc(F)c1)C(=O)O)OCc1cccc(Cl)c1
InChIInChI=1S/C19H18ClFO4/c20-16-5-1-4-14(10-16)12-25-18(22)8-7-15(19(23)24)9-13-3-2-6-17(21)11-13/h1-6,10-11,15H,7-9,12H2,(H,23,24)/t15-/m0/s1
InChIKeyLIKGXXZCFCBTQR-HNNXBMFYSA-N
XLogP4.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methyl]-4-fluorobutanoic acid
CID 80694134
(2R)-2-[(3-chlorophenyl)methoxycarbonylamino]-3-(3-fluorophenyl)propanoic acid
CID 156884176
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
2-[(2,4-dichlorophenyl)methyl]-3-(3-fluorophenyl)propanoic acid
CID 60793636
2-[(2-bromo-4-fluorophenyl)methyl]-3-(3-chlorophenyl)propanoic acid
CID 60793370
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
2-[(3-fluorophenyl)methyl]hex-5-ynoic acid
CID 79418723
2-[(3-fluorophenyl)methyl]-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490337
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760378
(3-chlorophenyl)methyl 3-(phenylcarbamoylamino)propanoate
CID 7805492
2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid (CID 156884247) is (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid is O=C(CC[C@@H](Cc1cccc(F)c1)C(=O)O)OCc1cccc(Cl)c1.
What is the InChIKey of (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid?
The InChIKey is LIKGXXZCFCBTQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18ClFO4/c20-16-5-1-4-14(10-16)12-25-18(22)8-7-15(19(23)24)9-13-3-2-6-17(21)11-13/h1-6,10-11,15H,7-9,12H2,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid?
(2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid has a molecular weight of 364.80 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[(3-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methyl]-5-oxopentanoic acid is sourced from PubChem (CID 156884247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).