1,1,8-trimethylbenzo[e][1]benzofuran-2-one

C15H14O2 — CID 19858068

IUPAC1,1,8-trimethylbenzo[e][1]benzofuran-2-one
SMILESCc1ccc2ccc3c(c2c1)C(C)(C)C(=O)O3
InChIInChI=1S/C15H14O2/c1-9-4-5-10-6-7-12-13(11(10)8-9)15(2,3)14(16)17-12/h4-8H,1-3H3
InChIKeyCGRNFLYRRRMFAJ-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.34
Rot. Bonds

About 1,1,8-trimethylbenzo[e][1]benzofuran-2-one

1,1,8-trimethylbenzo[e][1]benzofuran-2-one (PubChem CID 19858068) has the molecular formula C15H14O2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1,1,8-trimethylbenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name1,1,8-trimethylbenzo[e][1]benzofuran-2-one
PubChem CID19858068
Molecular FormulaC15H14O2
Molecular Weight226.28 g/mol
Exact Mass226.10
IUPAC Name1,1,8-trimethylbenzo[e][1]benzofuran-2-one
SMILESCc1ccc2ccc3c(c2c1)C(C)(C)C(=O)O3
InChIInChI=1S/C15H14O2/c1-9-4-5-10-6-7-12-13(11(10)8-9)15(2,3)14(16)17-12/h4-8H,1-3H3
InChIKeyCGRNFLYRRRMFAJ-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Naproxen
CID 156391
Naproxen Sodium
CID 23681059
Acetomenaphthone
CID 11310
6-Methoxy-2-naphthylacetic acid
CID 32176
Methallenestril
CID 10599
2-(6-Methoxy-2-naphthyl)propionic acid
CID 1302
3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
Estrone acetate
CID 92846
Splitomicin
CID 5269
Naproxen, (-)-
CID 169118
Naproxen(1-)
CID 6925666
4-Methyl-2H-benzo[h]chromen-2-one
CID 602862

Frequently Asked Questions

What is the IUPAC name of 1,1,8-trimethylbenzo[e][1]benzofuran-2-one?
The IUPAC name of 1,1,8-trimethylbenzo[e][1]benzofuran-2-one (CID 19858068) is 1,1,8-trimethylbenzo[e][1]benzofuran-2-one.
What is the SMILES notation for 1,1,8-trimethylbenzo[e][1]benzofuran-2-one?
The canonical SMILES for 1,1,8-trimethylbenzo[e][1]benzofuran-2-one is Cc1ccc2ccc3c(c2c1)C(C)(C)C(=O)O3.
What is the InChIKey of 1,1,8-trimethylbenzo[e][1]benzofuran-2-one?
The InChIKey is CGRNFLYRRRMFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2/c1-9-4-5-10-6-7-12-13(11(10)8-9)15(2,3)14(16)17-12/h4-8H,1-3H3.
What are the key properties of 1,1,8-trimethylbenzo[e][1]benzofuran-2-one?
1,1,8-trimethylbenzo[e][1]benzofuran-2-one has a molecular weight of 226.28 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,8-trimethylbenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 19858068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).