4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one

C27H27NO6 — CID 2951586

IUPAC4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one
SMILESCOc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H27NO6/c1-17-6-4-5-7-20(17)34-26-25(19-9-11-22-24(15-19)33-16-32-22)28(27(26)29)13-12-18-8-10-21(30-2)23(14-18)31-3/h4-11,14-15,25-26H,12-13,16H2,1-3H3
InChIKeyFWPZGTYLQBSQJB-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.31
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one

4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one (PubChem CID 2951586) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one
PubChem CID2951586
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one
SMILESCOc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H27NO6/c1-17-6-4-5-7-20(17)34-26-25(19-9-11-22-24(15-19)33-16-32-22)28(27(26)29)13-12-18-8-10-21(30-2)23(14-18)31-3/h4-11,14-15,25-26H,12-13,16H2,1-3H3
InChIKeyFWPZGTYLQBSQJB-UHFFFAOYSA-N
XLogP4.31
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one (CID 2951586) is 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one is COc1ccc(CCN2C(=O)C(Oc3ccccc3C)C2c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one?
The InChIKey is FWPZGTYLQBSQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-17-6-4-5-7-20(17)34-26-25(19-9-11-22-24(15-19)33-16-32-22)28(27(26)29)13-12-18-8-10-21(30-2)23(14-18)31-3/h4-11,14-15,25-26H,12-13,16H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one?
4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one has a molecular weight of 461.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)azetidin-2-one is sourced from PubChem (CID 2951586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).