1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one

C22H26INO4 — CID 126651604

IUPAC1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(I)cc3)C2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C22H26INO4/c1-22(2,3)14-27-18-10-7-16(13-20(18)26-4)24-12-11-19(21(24)25)28-17-8-5-15(23)6-9-17/h5-10,13,19H,11-12,14H2,1-4H3
InChIKeyZCJLBLFVRSCFSJ-UHFFFAOYSA-N
MW495.36 g/mol
LogP4.91
Rot. Bonds6

About 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one (PubChem CID 126651604) has the molecular formula C22H26INO4 and a molecular weight of 495.36 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one
PubChem CID126651604
Molecular FormulaC22H26INO4
Molecular Weight495.36 g/mol
Exact Mass495.09
IUPAC Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(Oc3ccc(I)cc3)C2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C22H26INO4/c1-22(2,3)14-27-18-10-7-16(13-20(18)26-4)24-12-11-19(21(24)25)28-17-8-5-15(23)6-9-17/h5-10,13,19H,11-12,14H2,1-4H3
InChIKeyZCJLBLFVRSCFSJ-UHFFFAOYSA-N
XLogP4.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
CID 144585819
3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one
CID 118282517
1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-(4-methylphenoxy)pyrrolidin-2-one
CID 160523814
1-[4-[(3,3-difluoro-1-hydroxycyclobutyl)methoxy]-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
CID 118282533
(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
1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one
CID 126651580
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one
CID 126651560
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one
CID 126651608
1-[4-[tert-butyl(dimethyl)silyl]oxy-3-ethylphenyl]-3-(4-cyclopropylphenoxy)pyrrolidin-2-one
CID 90001923
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one
CID 73387699
(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolidin-2-one
CID 73387814

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one?
The IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one (CID 126651604) is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one is COc1cc(N2CCC(Oc3ccc(I)cc3)C2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one?
The InChIKey is ZCJLBLFVRSCFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26INO4/c1-22(2,3)14-27-18-10-7-16(13-20(18)26-4)24-12-11-19(21(24)25)28-17-8-5-15(23)6-9-17/h5-10,13,19H,11-12,14H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one?
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one has a molecular weight of 495.36 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one is sourced from PubChem (CID 126651604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).