methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate

C21H22FNO5 — CID 70951984

IUPACmethyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCCCOc1ccc(C2C(C(=O)OC)OC(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO5/c1-3-4-13-27-17-11-5-14(6-12-17)18-19(20(24)26-2)28-21(25)23(18)16-9-7-15(22)8-10-16/h5-12,18-19H,3-4,13H2,1-2H3
InChIKeySJJWBJTWMADBTH-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.24
Rot. Bonds7

About methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate

methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 70951984) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
PubChem CID70951984
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Namemethyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCCCOc1ccc(C2C(C(=O)OC)OC(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FNO5/c1-3-4-13-27-17-11-5-14(6-12-17)18-19(20(24)26-2)28-21(25)23(18)16-9-7-15(22)8-10-16/h5-12,18-19H,3-4,13H2,1-2H3
InChIKeySJJWBJTWMADBTH-UHFFFAOYSA-N
XLogP4.24
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S,5R)-3-(4-fluorophenyl)-2-oxo-4-(4-phenylmethoxyphenyl)-1,3-oxazolidine-5-carboxylate
CID 54672052
(5S)-5-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 71069170
(2R)-2-(4-butoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-2H-pyrrol-5-one
CID 7046542
(4R,5S)-N-benzyl-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69188987
(4R,5R)-3-(4-fluorophenyl)-5-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 11555334
ethyl (4S,5S)-3-[4-(4-chlorophenoxy)phenyl]-4-(3-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 59486050
4-butoxy-N-[4-[3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 42667006
5-[2-(4-chlorophenoxy)-1-hydroxyethyl]-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 69171990
(2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
CID 71156320
1-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-4-(4-methoxyphenyl)azetidin-2-one
CID 67722847
[7-(4-butoxyphenyl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 91247122
(3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 94080020

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate (CID 70951984) is methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate is CCCCOc1ccc(C2C(C(=O)OC)OC(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
The InChIKey is SJJWBJTWMADBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-3-4-13-27-17-11-5-14(6-12-17)18-19(20(24)26-2)28-21(25)23(18)16-9-7-15(22)8-10-16/h5-12,18-19H,3-4,13H2,1-2H3.
What are the key properties of methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate?
methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 387.41 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 70951984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).