7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one

C15H19BrO5 — CID 145163002

IUPAC7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2c(Br)c(OC)c(OC)c(OC)c21
InChIInChI=1S/C15H19BrO5/c1-5-6-7-8-9-10(15(17)21-8)11(16)13(19-3)14(20-4)12(9)18-2/h8H,5-7H2,1-4H3
InChIKeyCBWRWUICXPOREN-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.88
Rot. Bonds6

About 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one

7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one (PubChem CID 145163002) has the molecular formula C15H19BrO5 and a molecular weight of 359.22 g/mol. Its IUPAC name is 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
PubChem CID145163002
Molecular FormulaC15H19BrO5
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Name7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
SMILESCCCCC1OC(=O)c2c(Br)c(OC)c(OC)c(OC)c21
InChIInChI=1S/C15H19BrO5/c1-5-6-7-8-9-10(15(17)21-8)11(16)13(19-3)14(20-4)12(9)18-2/h8H,5-7H2,1-4H3
InChIKeyCBWRWUICXPOREN-UHFFFAOYSA-N
XLogP3.88
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-hexyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one
CID 102307569
3-butyloxiran-2-one
CID 18762090
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
3-butyl-7-(4-methoxybenzoyl)-3H-furo[3,4-e][1]benzofuran-1-one
CID 178142994
3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4763424
[(2R)-4-methyl-5-oxo-2-tridecyl-2H-furan-3-yl] formate
CID 89308269
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one
CID 71377904
1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde
CID 178142993
4,6-dichloro-7-(3,5-dichloro-4-hydroxy-2-methoxy-6-propylphenoxy)-3-ethyl-5-hydroxy-3H-2-benzofuran-1-one
CID 163160639

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one (CID 145163002) is 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one is CCCCC1OC(=O)c2c(Br)c(OC)c(OC)c(OC)c21.
What is the InChIKey of 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
The InChIKey is CBWRWUICXPOREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO5/c1-5-6-7-8-9-10(15(17)21-8)11(16)13(19-3)14(20-4)12(9)18-2/h8H,5-7H2,1-4H3.
What are the key properties of 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one?
7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one has a molecular weight of 359.22 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-butyl-4,5,6-trimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 145163002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).