1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

C28H27F2NO5 — CID 118282533

IUPAC1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCC1(O)CC(F)(F)C1
InChIInChI=1S/C28H27F2NO5/c1-34-25-15-21(9-12-23(25)35-18-27(33)16-28(29,30)17-27)31-14-13-24(26(31)32)36-22-10-7-20(8-11-22)19-5-3-2-4-6-19/h2-12,15,24,33H,13-14,16-18H2,1H3
InChIKeyHKAMZDXITFGIMQ-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.09
Rot. Bonds8

About 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one

1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (PubChem CID 118282533) has the molecular formula C28H27F2NO5 and a molecular weight of 495.52 g/mol. Its IUPAC name is 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
PubChem CID118282533
Molecular FormulaC28H27F2NO5
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Name1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCC1(O)CC(F)(F)C1
InChIInChI=1S/C28H27F2NO5/c1-34-25-15-21(9-12-23(25)35-18-27(33)16-28(29,30)17-27)31-14-13-24(26(31)32)36-22-10-7-20(8-11-22)19-5-3-2-4-6-19/h2-12,15,24,33H,13-14,16-18H2,1H3
InChIKeyHKAMZDXITFGIMQ-UHFFFAOYSA-N
XLogP5.09
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
CID 144585819
1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4-phenylmethoxypyridin-2-one
CID 46911752
1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-(4-methylphenoxy)pyrrolidin-2-one
CID 160523814
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one
CID 126651604
(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one
CID 73387452
N-[2-[4-[3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-methoxyphenoxy]ethyl]-N-methylacetamide
CID 90004706
3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one
CID 118282517
2-(4-chlorophenyl)-5-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 46189853
1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
CID 118284379
acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
CID 144585868
1-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methylphenyl]-3-[4-(4-fluorophenyl)phenoxy]pyrrolidin-2-one
CID 118282573
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one
CID 73387699

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The IUPAC name of 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one (CID 118282533) is 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is COc1cc(N2CCC(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCC1(O)CC(F)(F)C1.
What is the InChIKey of 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
The InChIKey is HKAMZDXITFGIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO5/c1-34-25-15-21(9-12-23(25)35-18-27(33)16-28(29,30)17-27)31-14-13-24(26(31)32)36-22-10-7-20(8-11-22)19-5-3-2-4-6-19/h2-12,15,24,33H,13-14,16-18H2,1H3.
What are the key properties of 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one?
1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one has a molecular weight of 495.52 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 118282533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).