ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one

C35H34FNO6 — CID 143671652

IUPACethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
SMILESC#CC(=O)c1ccc(F)cc1.CC.COc1ccc(N2C(=O)OCC2c2ccc(OC)cc2OCc2ccccc2)cc1
InChIInChI=1S/C24H23NO5.C9H5FO.C2H6/c1-27-19-10-8-18(9-11-19)25-22(16-30-24(25)26)21-13-12-20(28-2)14-23(21)29-15-17-6-4-3-5-7-17;1-2-9(11)7-3-5-8(10)6-4-7;1-2/h3-14,22H,15-16H2,1-2H3;1,3-6H;1-2H3
InChIKeyHSEFEVLNFACTCE-UHFFFAOYSA-N
MW583.66 g/mol
LogP7.65
Rot. Bonds8

About ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one

ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one (PubChem CID 143671652) has the molecular formula C35H34FNO6 and a molecular weight of 583.66 g/mol. Its IUPAC name is ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Nameethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
PubChem CID143671652
Molecular FormulaC35H34FNO6
Molecular Weight583.66 g/mol
Exact Mass583.24
IUPAC Nameethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
SMILESC#CC(=O)c1ccc(F)cc1.CC.COc1ccc(N2C(=O)OCC2c2ccc(OC)cc2OCc2ccccc2)cc1
InChIInChI=1S/C24H23NO5.C9H5FO.C2H6/c1-27-19-10-8-18(9-11-19)25-22(16-30-24(25)26)21-13-12-20(28-2)14-23(21)29-15-17-6-4-3-5-7-17;1-2-9(11)7-3-5-8(10)6-4-7;1-2/h3-14,22H,15-16H2,1-2H3;1,3-6H;1-2H3
InChIKeyHSEFEVLNFACTCE-UHFFFAOYSA-N
XLogP7.65
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2,4-bis(phenylmethoxy)phenyl]-3-phenyl-1,3-oxazolidin-2-one;ethane;5-fluoro-2-prop-2-enylcyclohexa-1,3-diene;methane
CID 143299162
(4R,5R)-4-[2,4-bis(phenylmethoxy)phenyl]-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 69164932
4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)azetidin-2-one;3-methoxypyrrolidine-2,5-dione
CID 143651905
ethane;4-(4-methoxy-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)-3-sulfanylazetidin-2-one
CID 143652001
(4R,5S)-4,5-bis(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 139636777
1-(2,4-dimethoxyphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508542
(4S)-3-(3-methoxyphenyl)-4-phenyl-1,3-oxazolidin-2-one
CID 34179074
ethane;3-(4-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 143702740
4-(5-methoxy-2-phenylmethoxyphenyl)cyclohexane-1-carboxylic acid
CID 171115881
3-(methylaminomethyl)-4-(2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 54079592
(5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one
CID 71103613
benzyl N-[[4-[(2S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxy-2-phenylmethoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
CID 71048092

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one?
The IUPAC name of ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one (CID 143671652) is ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one is C#CC(=O)c1ccc(F)cc1.CC.COc1ccc(N2C(=O)OCC2c2ccc(OC)cc2OCc2ccccc2)cc1.
What is the InChIKey of ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one?
The InChIKey is HSEFEVLNFACTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5.C9H5FO.C2H6/c1-27-19-10-8-18(9-11-19)25-22(16-30-24(25)26)21-13-12-20(28-2)14-23(21)29-15-17-6-4-3-5-7-17;1-2-9(11)7-3-5-8(10)6-4-7;1-2/h3-14,22H,15-16H2,1-2H3;1,3-6H;1-2H3.
What are the key properties of ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one?
ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one has a molecular weight of 583.66 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-fluorophenyl)prop-2-yn-1-one;3-(4-methoxyphenyl)-4-(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 143671652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).