3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one

C21H24O2 — CID 58982761

IUPAC3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one
SMILESCCCC1(c2ccc(C)c(C)c2)C(=O)Oc2c(C)cc(C)cc21
InChIInChI=1S/C21H24O2/c1-6-9-21(17-8-7-14(3)15(4)12-17)18-11-13(2)10-16(5)19(18)23-20(21)22/h7-8,10-12H,6,9H2,1-5H3
InChIKeyFYKAIONTMMZFIO-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.93
Rot. Bonds3

About 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one

3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one (PubChem CID 58982761) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one
PubChem CID58982761
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one
SMILESCCCC1(c2ccc(C)c(C)c2)C(=O)Oc2c(C)cc(C)cc21
InChIInChI=1S/C21H24O2/c1-6-9-21(17-8-7-14(3)15(4)12-17)18-11-13(2)10-16(5)19(18)23-20(21)22/h7-8,10-12H,6,9H2,1-5H3
InChIKeyFYKAIONTMMZFIO-UHFFFAOYSA-N
XLogP4.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one (CID 58982761) is 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one is CCCC1(c2ccc(C)c(C)c2)C(=O)Oc2c(C)cc(C)cc21.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one?
The InChIKey is FYKAIONTMMZFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-6-9-21(17-8-7-14(3)15(4)12-17)18-11-13(2)10-16(5)19(18)23-20(21)22/h7-8,10-12H,6,9H2,1-5H3.
What are the key properties of 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one?
3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one has a molecular weight of 308.42 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5,7-dimethyl-3-propyl-1-benzofuran-2-one is sourced from PubChem (CID 58982761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).