1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione

C18H19NO4 — CID 68701981

IUPAC1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione
SMILESCCC(=O)c1cc(C(=O)C(=O)c2cccc(OC)c2)cn1CC
InChIInChI=1S/C18H19NO4/c1-4-16(20)15-10-13(11-19(15)5-2)18(22)17(21)12-7-6-8-14(9-12)23-3/h6-11H,4-5H2,1-3H3
InChIKeyJSKQCWGZNJSCLQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.17
Rot. Bonds7

About 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione

1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione (PubChem CID 68701981) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione
PubChem CID68701981
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione
SMILESCCC(=O)c1cc(C(=O)C(=O)c2cccc(OC)c2)cn1CC
InChIInChI=1S/C18H19NO4/c1-4-16(20)15-10-13(11-19(15)5-2)18(22)17(21)12-7-6-8-14(9-12)23-3/h6-11H,4-5H2,1-3H3
InChIKeyJSKQCWGZNJSCLQ-UHFFFAOYSA-N
XLogP3.17
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
methyl 1-ethyl-4-(3-methoxyphenyl)pyrrole-2-carboxylate
CID 117222897
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
4-(3-methoxybenzoyl)-1-methylpyrrole-2-carboxylic acid
CID 43340369
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
2-ethylsulfonyl-1-(3-methoxyphenyl)ethanone
CID 64643903
1-(3-methoxyphenyl)-2-pyridin-4-ylethane-1,2-dione
CID 18704760
(Z)-N-methoxy-1-(3-methoxyphenyl)propan-1-imine
CID 20642400
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
2-chloro-1-(3-methoxyphenyl)prop-2-en-1-one
CID 23624440

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione (CID 68701981) is 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione is CCC(=O)c1cc(C(=O)C(=O)c2cccc(OC)c2)cn1CC.
What is the InChIKey of 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione?
The InChIKey is JSKQCWGZNJSCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-16(20)15-10-13(11-19(15)5-2)18(22)17(21)12-7-6-8-14(9-12)23-3/h6-11H,4-5H2,1-3H3.
What are the key properties of 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione?
1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione has a molecular weight of 313.35 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-propanoylpyrrol-3-yl)-2-(3-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 68701981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).