cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate

C20H23FO6 — CID 166444245

IUPACcis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)[C@@H]1[C@](O)(/C=C/c1ccc(F)cc1)C(=O)OC(C)C
InChIInChI=1S/C20H23FO6/c1-4-26-18(23)15-11-16(22)17(15)20(25,19(24)27-12(2)3)10-9-13-5-7-14(21)8-6-13/h5-10,12,15,17,25H,4,11H2,1-3H3/b10-9+/t15-,17+,20+/m0/s1
InChIKeyLELQYJLPSYSJQD-UWOMENOHSA-N
MW378.40 g/mol
LogP2.29
Rot. Bonds7

About cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate

cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate (PubChem CID 166444245) has the molecular formula C20H23FO6 and a molecular weight of 378.40 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
PubChem CID166444245
Molecular FormulaC20H23FO6
Molecular Weight378.40 g/mol
Exact Mass378.15
IUPAC Namecis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)[C@@H]1[C@](O)(/C=C/c1ccc(F)cc1)C(=O)OC(C)C
InChIInChI=1S/C20H23FO6/c1-4-26-18(23)15-11-16(22)17(15)20(25,19(24)27-12(2)3)10-9-13-5-7-14(21)8-6-13/h5-10,12,15,17,25H,4,11H2,1-3H3/b10-9+/t15-,17+,20+/m0/s1
InChIKeyLELQYJLPSYSJQD-UWOMENOHSA-N
XLogP2.29
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate with MolForge

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Related Compounds

8-Acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135005818
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CID 166438890
diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438897
cis-ethyl (1S,2S)-2-[(E,2R)-4-(2-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
CID 166444249
cis-ethyl (1S,2S)-2-[(E,2R)-4-(3-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate
CID 166444250
Methyl 1,5-diacetyloxy-3-(4-fluorophenyl)-4-hydroxycyclohex-2-ene-1-carboxylate
CID 91308389
Ethyl 2-(4-fluorophenyl)-2-hydroxy-4-oxohexanoate
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methyl (4E,5Z)-3-acetyl-4-ethylidene-2-hydroxy-2-(2,4,6-trifluorophenyl)octa-5,7-dienoate
CID 131995350
6-(4-Fluorophenyl)-1,5-dimethyl-2-oxo-3-propoxycyclohex-4-ene-1,3-dicarboxylic acid
CID 152273683
ethyl (2R,3S,4R,5S)-5-(4-fluorophenyl)-2,3,4,5-tetrahydroxypentanoate
CID 176208546
ethyl (2R,3S,4R,5S)-5-(2,6-difluorophenyl)-2,3,4,5-tetrahydroxypentanoate
CID 176208551
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CID 101795698

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate (CID 166444245) is cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate is CCOC(=O)[C@H]1CC(=O)[C@@H]1[C@](O)(/C=C/c1ccc(F)cc1)C(=O)OC(C)C.
What is the InChIKey of cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate?
The InChIKey is LELQYJLPSYSJQD-UWOMENOHSA-N. The full InChI is InChI=1S/C20H23FO6/c1-4-26-18(23)15-11-16(22)17(15)20(25,19(24)27-12(2)3)10-9-13-5-7-14(21)8-6-13/h5-10,12,15,17,25H,4,11H2,1-3H3/b10-9+/t15-,17+,20+/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate?
cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-[(E,2R)-4-(4-fluorophenyl)-2-hydroxy-1-oxo-1-propan-2-yloxybut-3-en-2-yl]-3-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 166444245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).