1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one

C15H18O4 — CID 115480642

IUPAC1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one
SMILESCCc1c(C(=O)CC(OC)OC)oc2ccccc12
InChIInChI=1S/C15H18O4/c1-4-10-11-7-5-6-8-13(11)19-15(10)12(16)9-14(17-2)18-3/h5-8,14H,4,9H2,1-3H3
InChIKeyBNKMDVKYTUQSCB-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.19
Rot. Bonds6

About 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one

1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one (PubChem CID 115480642) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one
PubChem CID115480642
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one
SMILESCCc1c(C(=O)CC(OC)OC)oc2ccccc12
InChIInChI=1S/C15H18O4/c1-4-10-11-7-5-6-8-13(11)19-15(10)12(16)9-14(17-2)18-3/h5-8,14H,4,9H2,1-3H3
InChIKeyBNKMDVKYTUQSCB-UHFFFAOYSA-N
XLogP3.19
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-ethyl-1-benzofuran-2-yl)-(4-hydroxyphenyl)methanone
CID 12573980
chloro 3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-1-benzofuran-2-carboxylate
CID 70373844
3-(3-ethyl-1-benzofuran-2-yl)butanoic acid
CID 43211333
ethyl N-[(Z)-1-(3-ethyl-1-benzofuran-2-yl)ethylideneamino]carbamate
CID 9075990
3-ethyl-4-oxochromene-2-carboxamide
CID 151195222
[1-(3-ethyl-1-benzofuran-2-yl)ethylideneamino]urea
CID 73010672
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
N-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide;3-methyl-1-(3-methyl-1-benzofuran-2-yl)butan-1-one
CID 159479298
methyl 3-(2-methoxy-2-oxoethyl)-1-benzofuran-2-carboxylate
CID 10514679
3,4-diethylchromen-2-one
CID 11680028
3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658
ethyl 3-methoxy-1-benzofuran-2-carboxylate
CID 10922024

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one?
The IUPAC name of 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one (CID 115480642) is 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one.
What is the SMILES notation for 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one?
The canonical SMILES for 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one is CCc1c(C(=O)CC(OC)OC)oc2ccccc12.
What is the InChIKey of 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one?
The InChIKey is BNKMDVKYTUQSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-10-11-7-5-6-8-13(11)19-15(10)12(16)9-14(17-2)18-3/h5-8,14H,4,9H2,1-3H3.
What are the key properties of 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one?
1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one has a molecular weight of 262.31 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-benzofuran-2-yl)-3,3-dimethoxypropan-1-one is sourced from PubChem (CID 115480642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).