1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one

C26H26FNO4 — CID 3435943

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one
SMILESCOc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2cccc(F)c2)cc1OC
InChIInChI=1S/C26H26FNO4/c1-17-7-4-5-10-21(17)32-25-24(19-8-6-9-20(27)16-19)28(26(25)29)14-13-18-11-12-22(30-2)23(15-18)31-3/h4-12,15-16,24-25H,13-14H2,1-3H3
InChIKeyMQFIOSFTESMZDR-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.72
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one (PubChem CID 3435943) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one
PubChem CID3435943
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one
SMILESCOc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2cccc(F)c2)cc1OC
InChIInChI=1S/C26H26FNO4/c1-17-7-4-5-10-21(17)32-25-24(19-8-6-9-20(27)16-19)28(26(25)29)14-13-18-11-12-22(30-2)23(15-18)31-3/h4-12,15-16,24-25H,13-14H2,1-3H3
InChIKeyMQFIOSFTESMZDR-UHFFFAOYSA-N
XLogP4.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-4-(2,3-dimethoxyphenyl)-3,3-difluoroazetidin-2-one
CID 3469571
N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
CID 53300140
4-(1,3-Benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one
CID 2951586
Methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxo-2-azetidinyl]benzoate
CID 2952618
1-(4-Fluorobenzyl)-3-(4-methoxyphenoxy)-4-(3,4,5-trimethoxyphenyl)-2-azetidinone
CID 2953383
4-(1,3-Benzodioxol-5-yl)-3-(2-methylphenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one
CID 2959288
Methyl 4-{1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxy-2-azetidinyl}benzoate
CID 2960428
4-(1,3-Benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one
CID 4317909
4-(1,3-Benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one
CID 4619776
Methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate
CID 5210577
1-(4-Fluorobenzyl)-3-phenoxy-4-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 5228397
4-(3,4-Dimethoxyphenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenoxy)azetidin-2-one
CID 2942919

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one (CID 3435943) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one is COc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2cccc(F)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one?
The InChIKey is MQFIOSFTESMZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-17-7-4-5-10-21(17)32-25-24(19-8-6-9-20(27)16-19)28(26(25)29)14-13-18-11-12-22(30-2)23(15-18)31-3/h4-12,15-16,24-25H,13-14H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one has a molecular weight of 435.50 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one is sourced from PubChem (CID 3435943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).