ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one

C39H52FNO6 — CID 143676071

IUPACethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one
SMILESC=O.CC.CCC(O)c1ccc(F)cc1.COC.COC.Cc1ccc(-c2ccc(C3CC(=O)N3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO2.C9H11FO.2C2H6O.C2H6.CH2O/c1-16-7-9-18(10-8-16)19-11-12-20(21-14-23(25)24-21)22(13-19)26-15-17-5-3-2-4-6-17;1-2-9(11)7-3-5-8(10)6-4-7;2*1-3-2;2*1-2/h2-13,21H,14-15H2,1H3,(H,24,25);3-6,9,11H,2H2,1H3;2*1-2H3;1-2H3;1H2
InChIKeyXSQWCXIYXJBEOC-UHFFFAOYSA-N
MW649.84 g/mol
LogP8.44
Rot. Bonds7

About ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one

ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one (PubChem CID 143676071) has the molecular formula C39H52FNO6 and a molecular weight of 649.84 g/mol. Its IUPAC name is ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one.

Molecular Properties

Compound Nameethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one
PubChem CID143676071
Molecular FormulaC39H52FNO6
Molecular Weight649.84 g/mol
Exact Mass649.38
IUPAC Nameethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one
SMILESC=O.CC.CCC(O)c1ccc(F)cc1.COC.COC.Cc1ccc(-c2ccc(C3CC(=O)N3)c(OCc3ccccc3)c2)cc1
InChIInChI=1S/C23H21NO2.C9H11FO.2C2H6O.C2H6.CH2O/c1-16-7-9-18(10-8-16)19-11-12-20(21-14-23(25)24-21)22(13-19)26-15-17-5-3-2-4-6-17;1-2-9(11)7-3-5-8(10)6-4-7;2*1-3-2;2*1-2/h2-13,21H,14-15H2,1H3,(H,24,25);3-6,9,11H,2H2,1H3;2*1-2H3;1-2H3;1H2
InChIKeyXSQWCXIYXJBEOC-UHFFFAOYSA-N
XLogP8.44
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-bromo-2-phenylmethoxyphenyl)-3-methyl-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143676086
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 11983593
[4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
CID 69188276
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
(3R,4S)-4-[4-(5-dimethoxyphosphorylcyclohepta-1,4-dien-1-yl)-2-phenylmethoxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
CID 143339454
1-fluoro-4-[2-[(4-methylphenyl)methoxy]phenyl]benzene
CID 123297454
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
(1S)-1-(2-phenylmethoxyphenyl)propan-1-ol
CID 63365062
2-methyl-4-(4-methylphenyl)-1-phenylmethoxybenzene
CID 142190093
(3R,4S)-4-(4-bromo-2-phenylmethoxyphenyl)-3-[(3S)-3-hydroxy-3-(4-methylphenyl)propyl]-1-phenylazetidin-2-one
CID 59782005
(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
(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 71034071

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one?
The IUPAC name of ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one (CID 143676071) is ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one.
What is the SMILES notation for ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one?
The canonical SMILES for ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one is C=O.CC.CCC(O)c1ccc(F)cc1.COC.COC.Cc1ccc(-c2ccc(C3CC(=O)N3)c(OCc3ccccc3)c2)cc1.
What is the InChIKey of ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one?
The InChIKey is XSQWCXIYXJBEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2.C9H11FO.2C2H6O.C2H6.CH2O/c1-16-7-9-18(10-8-16)19-11-12-20(21-14-23(25)24-21)22(13-19)26-15-17-5-3-2-4-6-17;1-2-9(11)7-3-5-8(10)6-4-7;2*1-3-2;2*1-2/h2-13,21H,14-15H2,1H3,(H,24,25);3-6,9,11H,2H2,1H3;2*1-2H3;1-2H3;1H2.
What are the key properties of ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one?
ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one has a molecular weight of 649.84 g/mol, XLogP of 8.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-fluorophenyl)propan-1-ol;formaldehyde;methoxymethane;4-[4-(4-methylphenyl)-2-phenylmethoxyphenyl]azetidin-2-one is sourced from PubChem (CID 143676071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).