1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone

C14H15NO3 — CID 117052400

IUPAC1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone
SMILESCOc1cccc(C(C)=O)c1OCc1ccc[nH]1
InChIInChI=1S/C14H15NO3/c1-10(16)12-6-3-7-13(17-2)14(12)18-9-11-5-4-8-15-11/h3-8,15H,9H2,1-2H3
InChIKeyXWMLHYPKBJLDKO-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.80
Rot. Bonds5

About 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone

1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone (PubChem CID 117052400) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone
PubChem CID117052400
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone
SMILESCOc1cccc(C(C)=O)c1OCc1ccc[nH]1
InChIInChI=1S/C14H15NO3/c1-10(16)12-6-3-7-13(17-2)14(12)18-9-11-5-4-8-15-11/h3-8,15H,9H2,1-2H3
InChIKeyXWMLHYPKBJLDKO-UHFFFAOYSA-N
XLogP2.80
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 2-[2-(1H-pyrrol-2-ylmethoxy)phenyl]acetate
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3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone (CID 117052400) is 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone is COc1cccc(C(C)=O)c1OCc1ccc[nH]1.
What is the InChIKey of 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone?
The InChIKey is XWMLHYPKBJLDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(16)12-6-3-7-13(17-2)14(12)18-9-11-5-4-8-15-11/h3-8,15H,9H2,1-2H3.
What are the key properties of 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone?
1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone has a molecular weight of 245.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-2-(1H-pyrrol-2-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 117052400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).