(3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one

C14H16O3 — CID 146448333

IUPAC(3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one
SMILESCOc1cccc2c(C[C@H](C)C(C)=O)coc12
InChIInChI=1S/C14H16O3/c1-9(10(2)15)7-11-8-17-14-12(11)5-4-6-13(14)16-3/h4-6,8-9H,7H2,1-3H3/t9-/m0/s1
InChIKeyOYPQSCSFVUYKMN-VIFPVBQESA-N
MW232.28 g/mol
LogP3.21
Rot. Bonds4

About (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one

(3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one (PubChem CID 146448333) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one
PubChem CID146448333
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one
SMILESCOc1cccc2c(C[C@H](C)C(C)=O)coc12
InChIInChI=1S/C14H16O3/c1-9(10(2)15)7-11-8-17-14-12(11)5-4-6-13(14)16-3/h4-6,8-9H,7H2,1-3H3/t9-/m0/s1
InChIKeyOYPQSCSFVUYKMN-VIFPVBQESA-N
XLogP3.21
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-methoxy-1-benzofuran-3-yl)-3,3-dimethylbutan-2-one
CID 146470701
ethyl 2-(7-methoxy-1-benzofuran-3-yl)acetate
CID 22734085
2-(7-methoxy-1-benzofuran-3-yl)ethanol
CID 22662935
2-(7-methoxy-1-benzofuran-3-yl)acetonitrile
CID 15618729
2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 167742943
[3-(acetamidomethyl)-1-benzofuran-7-yl] acetate
CID 18351826
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone
CID 166296473
8-methoxy-4-oxochromene-3-carbonitrile
CID 13428164
(2-methoxyphenyl) 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8778381
3-(1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl)-8-methoxychromen-4-one
CID 67081726
(NZ)-N-[(7-methoxy-1-benzofuran-3-yl)methylidene]hydroxylamine
CID 177496545

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one (CID 146448333) is (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one is COc1cccc2c(C[C@H](C)C(C)=O)coc12.
What is the InChIKey of (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one?
The InChIKey is OYPQSCSFVUYKMN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16O3/c1-9(10(2)15)7-11-8-17-14-12(11)5-4-6-13(14)16-3/h4-6,8-9H,7H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one?
(3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one has a molecular weight of 232.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one is sourced from PubChem (CID 146448333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).