1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one

C17H21NO2 — CID 144523736

IUPAC1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCC2=C(C)CN=C2C)cc1
InChIInChI=1S/C17H21NO2/c1-12-11-18-14(3)17(12)8-9-20-16-6-4-15(5-7-16)10-13(2)19/h4-7H,8-11H2,1-3H3
InChIKeyAADNYPBVKBVSDJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.38
Rot. Bonds6

About 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one

1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one (PubChem CID 144523736) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one
PubChem CID144523736
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one
SMILESCC(=O)Cc1ccc(OCCC2=C(C)CN=C2C)cc1
InChIInChI=1S/C17H21NO2/c1-12-11-18-14(3)17(12)8-9-20-16-6-4-15(5-7-16)10-13(2)19/h4-7H,8-11H2,1-3H3
InChIKeyAADNYPBVKBVSDJ-UHFFFAOYSA-N
XLogP3.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one (CID 144523736) is 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one is CC(=O)Cc1ccc(OCCC2=C(C)CN=C2C)cc1.
What is the InChIKey of 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one?
The InChIKey is AADNYPBVKBVSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-11-18-14(3)17(12)8-9-20-16-6-4-15(5-7-16)10-13(2)19/h4-7H,8-11H2,1-3H3.
What are the key properties of 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one?
1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dimethyl-2H-pyrrol-4-yl)ethoxy]phenyl]propan-2-one is sourced from PubChem (CID 144523736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).