4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one

C27H21NO4 — CID 4246636

IUPAC4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one
SMILESCOc1ccc(N2C(=O)C(c3cccc4ccccc34)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H21NO4/c1-30-20-12-10-19(11-13-20)28-26(18-9-14-23-24(15-18)32-16-31-23)25(27(28)29)22-8-4-6-17-5-2-3-7-21(17)22/h2-15,25-26H,16H2,1H3
InChIKeyBGYOKAVQFGKYKZ-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.45
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one

4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one (PubChem CID 4246636) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one
PubChem CID4246636
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one
SMILESCOc1ccc(N2C(=O)C(c3cccc4ccccc34)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H21NO4/c1-30-20-12-10-19(11-13-20)28-26(18-9-14-23-24(15-18)32-16-31-23)25(27(28)29)22-8-4-6-17-5-2-3-7-21(17)22/h2-15,25-26H,16H2,1H3
InChIKeyBGYOKAVQFGKYKZ-UHFFFAOYSA-N
XLogP5.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one (CID 4246636) is 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one is COc1ccc(N2C(=O)C(c3cccc4ccccc34)C2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one?
The InChIKey is BGYOKAVQFGKYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-30-20-12-10-19(11-13-20)28-26(18-9-14-23-24(15-18)32-16-31-23)25(27(28)29)22-8-4-6-17-5-2-3-7-21(17)22/h2-15,25-26H,16H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one?
4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one has a molecular weight of 423.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-naphthalen-1-ylazetidin-2-one is sourced from PubChem (CID 4246636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).