[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone

C18H21NO3 — CID 1084328

IUPAC[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1C
InChIInChI=1S/C18H21NO3/c1-13-5-6-15(11-14(13)2)21-12-16-7-8-17(22-16)18(20)19-9-3-4-10-19/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyYRCHOZNCPNOXAP-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.71
Rot. Bonds4

About [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone

[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 1084328) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID1084328
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1C
InChIInChI=1S/C18H21NO3/c1-13-5-6-15(11-14(13)2)21-12-16-7-8-17(22-16)18(20)19-9-3-4-10-19/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKeyYRCHOZNCPNOXAP-UHFFFAOYSA-N
XLogP3.71
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone (CID 1084328) is [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1C.
What is the InChIKey of [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is YRCHOZNCPNOXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-5-6-15(11-14(13)2)21-12-16-7-8-17(22-16)18(20)19-9-3-4-10-19/h5-8,11H,3-4,9-10,12H2,1-2H3.
What are the key properties of [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone?
[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 299.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 1084328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).