4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one

C21H20ClNO5 — CID 2960019

IUPAC4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one
SMILESO=C1C(Oc2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N1CC1CCCO1
InChIInChI=1S/C21H20ClNO5/c22-14-4-6-15(7-5-14)28-20-19(13-3-8-17-18(10-13)27-12-26-17)23(21(20)24)11-16-2-1-9-25-16/h3-8,10,16,19-20H,1-2,9,11-12H2
InChIKeyVGOXVPURXGSVDR-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.58
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one

4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one (PubChem CID 2960019) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one
PubChem CID2960019
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one
SMILESO=C1C(Oc2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N1CC1CCCO1
InChIInChI=1S/C21H20ClNO5/c22-14-4-6-15(7-5-14)28-20-19(13-3-8-17-18(10-13)27-12-26-17)23(21(20)24)11-16-2-1-9-25-16/h3-8,10,16,19-20H,1-2,9,11-12H2
InChIKeyVGOXVPURXGSVDR-UHFFFAOYSA-N
XLogP3.58
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one (CID 2960019) is 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one is O=C1C(Oc2ccc(Cl)cc2)C(c2ccc3c(c2)OCO3)N1CC1CCCO1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one?
The InChIKey is VGOXVPURXGSVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c22-14-4-6-15(7-5-14)28-20-19(13-3-8-17-18(10-13)27-12-26-17)23(21(20)24)11-16-2-1-9-25-16/h3-8,10,16,19-20H,1-2,9,11-12H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one?
4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one has a molecular weight of 401.85 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(4-chlorophenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one is sourced from PubChem (CID 2960019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).