6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one

C23H26O4 — CID 156792268

IUPAC6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one
SMILESCC(C)c1ccc2c(c1)OC(=O)C2.CCC(C)c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C12H14O2.C11H12O2/c1-3-8(2)9-4-5-10-7-14-12(13)11(10)6-9;1-7(2)8-3-4-9-6-11(12)13-10(9)5-8/h4-6,8H,3,7H2,1-2H3;3-5,7H,6H2,1-2H3
InChIKeyBBUSQYGPIHRQMX-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.14
Rot. Bonds3

About 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one

6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one (PubChem CID 156792268) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one
PubChem CID156792268
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one
SMILESCC(C)c1ccc2c(c1)OC(=O)C2.CCC(C)c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C12H14O2.C11H12O2/c1-3-8(2)9-4-5-10-7-14-12(13)11(10)6-9;1-7(2)8-3-4-9-6-11(12)13-10(9)5-8/h4-6,8H,3,7H2,1-2H3;3-5,7H,6H2,1-2H3
InChIKeyBBUSQYGPIHRQMX-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one with MolForge

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Launch Full Analysis

Related Compounds

3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
biphenyl-indanone A
CID 9868580
4-[2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
CID 13833726
Ethyl 6-methoxy-1-oxo-3-phenyl-1H-indene-2-carboxylate
CID 23249734
1(3H)-Isobenzofuranone, 4-methoxy-5-methyl-6-((3-methyl-2-butenyl)oxy)-
CID 176955
1,2-Benzenedicarboxylic acid, 1-isooctyl 2-(phenylmethyl) ester
CID 117950
4-[(11s,15r)-4,4,7,7-Tetramethyl-16-Oxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),2,8-Trien-11-Yl]benzoic Acid
CID 118796352
7-[3-(4-Methoxy-tetrahydro-pyran-4-yl)-phenoxymethyl]-4-phenyl-3H-naphtho[2,3-c]furan-1-one
CID 9982617
5-methyl-3-phenyl-1-benzofuran-2(3H)-one
CID 3504521
6-Methoxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one
CID 71682796
3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 666704
acetic acid (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) ester
CID 678309

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one?
The IUPAC name of 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one (CID 156792268) is 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one?
The canonical SMILES for 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one is CC(C)c1ccc2c(c1)OC(=O)C2.CCC(C)c1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one?
The InChIKey is BBUSQYGPIHRQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C11H12O2/c1-3-8(2)9-4-5-10-7-14-12(13)11(10)6-9;1-7(2)8-3-4-9-6-11(12)13-10(9)5-8/h4-6,8H,3,7H2,1-2H3;3-5,7H,6H2,1-2H3.
What are the key properties of 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one?
6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one has a molecular weight of 366.46 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-3H-2-benzofuran-1-one;6-propan-2-yl-3H-1-benzofuran-2-one is sourced from PubChem (CID 156792268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).