3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one

C17H16O5 — CID 59921138

IUPAC3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
SMILESCOc1cc(C2OC(=O)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C17H16O5/c1-19-13-8-10(9-14(20-2)16(13)21-3)15-11-6-4-5-7-12(11)17(18)22-15/h4-9,15H,1-3H3
InChIKeyHZZZRHHIJBTIDI-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.97
Rot. Bonds4

About 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one

3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one (PubChem CID 59921138) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
PubChem CID59921138
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
SMILESCOc1cc(C2OC(=O)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C17H16O5/c1-19-13-8-10(9-14(20-2)16(13)21-3)15-11-6-4-5-7-12(11)17(18)22-15/h4-9,15H,1-3H3
InChIKeyHZZZRHHIJBTIDI-UHFFFAOYSA-N
XLogP2.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4,5-trimethoxyphenyl)-1H-furo[3,4-c]pyridin-3-one
CID 139864325
4-phenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10318227
3-(4-methoxyphenyl)-3H-2-benzofuran-1-one
CID 10955671
(3S)-3-phenyl-3H-2-benzofuran-1-one
CID 725855
2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 10686792
(3S)-3-[(3,4-dimethoxyphenyl)methyl]-3H-2-benzofuran-1-one
CID 42629980
(3S)-3-(4-chlorophenyl)-3H-2-benzofuran-1-one
CID 738147
4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
CID 123578924
3-(2,5-dimethoxyphenyl)-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 13448509
3-dibenzothiophen-2-yl-3H-2-benzofuran-1-one
CID 102227157
(5S,6R,7R,8S,16S,17R,18R,19S,24S,25R,26R,27S)-6,17,25-triphenyl-7,18,26-tris(3,4,5-trimethoxyphenyl)heptacyclo[10.10.6.13,21.110,14.05,8.016,19.024,27]triaconta-1(22),2,10,12,14(30),21(29)-hexaene-4,9,15,20,23,28-hexone
CID 16658624
(3S,4R)-2-methyl-1-oxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 10833023

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one (CID 59921138) is 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one is COc1cc(C2OC(=O)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one?
The InChIKey is HZZZRHHIJBTIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-19-13-8-10(9-14(20-2)16(13)21-3)15-11-6-4-5-7-12(11)17(18)22-15/h4-9,15H,1-3H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one?
3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one has a molecular weight of 300.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 59921138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).