4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide

C19H21NO3 — CID 18473787

IUPAC4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide
SMILESCC(=O)CCc1ccc(C)c(Oc2ccc(C(N)=O)cc2)c1C
InChIInChI=1S/C19H21NO3/c1-12-4-6-15(7-5-13(2)21)14(3)18(12)23-17-10-8-16(9-11-17)19(20)22/h4,6,8-11H,5,7H2,1-3H3,(H2,20,22)
InChIKeyLAQIRUXKFAZUDU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.72
Rot. Bonds6

About 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide

4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide (PubChem CID 18473787) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide.

Molecular Properties

Compound Name4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide
PubChem CID18473787
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide
SMILESCC(=O)CCc1ccc(C)c(Oc2ccc(C(N)=O)cc2)c1C
InChIInChI=1S/C19H21NO3/c1-12-4-6-15(7-5-13(2)21)14(3)18(12)23-17-10-8-16(9-11-17)19(20)22/h4,6,8-11H,5,7H2,1-3H3,(H2,20,22)
InChIKeyLAQIRUXKFAZUDU-UHFFFAOYSA-N
XLogP3.72
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide?
The IUPAC name of 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide (CID 18473787) is 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide.
What is the SMILES notation for 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide?
The canonical SMILES for 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide is CC(=O)CCc1ccc(C)c(Oc2ccc(C(N)=O)cc2)c1C.
What is the InChIKey of 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide?
The InChIKey is LAQIRUXKFAZUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12-4-6-15(7-5-13(2)21)14(3)18(12)23-17-10-8-16(9-11-17)19(20)22/h4,6,8-11H,5,7H2,1-3H3,(H2,20,22).
What are the key properties of 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide?
4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide has a molecular weight of 311.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-3-(3-oxobutyl)phenoxy]benzamide is sourced from PubChem (CID 18473787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).