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

C24H31NO4 — CID 126651560

IUPAC1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(C)(Oc3ccc(C)cc3)C2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-17-7-10-19(11-8-17)29-24(5)13-14-25(22(24)26)18-9-12-20(21(15-18)27-6)28-16-23(2,3)4/h7-12,15H,13-14,16H2,1-6H3
InChIKeyNTTMHQHCKJGOQH-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.00
Rot. Bonds6

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

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one (PubChem CID 126651560) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one
PubChem CID126651560
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(C)(Oc3ccc(C)cc3)C2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-17-7-10-19(11-8-17)29-24(5)13-14-25(22(24)26)18-9-12-20(21(15-18)27-6)28-16-23(2,3)4/h7-12,15H,13-14,16H2,1-6H3
InChIKeyNTTMHQHCKJGOQH-UHFFFAOYSA-N
XLogP5.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one
CID 126651608
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-(4-iodophenoxy)pyrrolidin-2-one
CID 126651604
5-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-2-(4-methylphenyl)-4H-thieno[2,3-c]pyrrol-6-one
CID 58387772
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one;1-methoxy-4-methylbenzene
CID 143744892
1-[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-(4-methylphenoxy)pyrrolidin-2-one
CID 160523814
3-[4-(3-chloro-4-pyridinyl)phenoxy]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolidin-2-one
CID 118282517
1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-2-one
CID 126651580
1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
CID 143744929
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[3-(trifluoromethoxy)phenyl]pyridin-2-one
CID 58580203
(3R)-1-[4-(2-cyclopropylethoxy)-3-methoxyphenyl]-3-(4-phenylphenoxy)pyrrolidin-2-one
CID 144585819
[1-(4-methoxyphenyl)-3-methyl-2-oxopyrrolidin-3-yl] benzoate
CID 130404562
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-one
CID 58092387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one?
The IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one (CID 126651560) is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one is COc1cc(N2CCC(C)(Oc3ccc(C)cc3)C2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one?
The InChIKey is NTTMHQHCKJGOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-17-7-10-19(11-8-17)29-24(5)13-14-25(22(24)26)18-9-12-20(21(15-18)27-6)28-16-23(2,3)4/h7-12,15H,13-14,16H2,1-6H3.
What are the key properties of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one?
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-methyl-3-(4-methylphenoxy)pyrrolidin-2-one has a molecular weight of 397.52 g/mol, XLogP of 5.00, 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-methyl-3-(4-methylphenoxy)pyrrolidin-2-one is sourced from PubChem (CID 126651560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).