(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate

C18H16O3 — CID 7961129

IUPAC(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2oc3ccccc3c2C)c1
InChIInChI=1S/C18H16O3/c1-11-8-12(2)10-14(9-11)20-18(19)17-13(3)15-6-4-5-7-16(15)21-17/h4-10H,1-3H3
InChIKeyLVVMKBXWERHHCB-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.58
Rot. Bonds2

About (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate

(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7961129) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7961129
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2oc3ccccc3c2C)c1
InChIInChI=1S/C18H16O3/c1-11-8-12(2)10-14(9-11)20-18(19)17-13(3)15-6-4-5-7-16(15)21-17/h4-10H,1-3H3
InChIKeyLVVMKBXWERHHCB-UHFFFAOYSA-N
XLogP4.58
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7900850
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8868141
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
(4-bromo-2-fluorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924585
(2-bromo-4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7924282
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8872899
(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 175305783
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate (CID 7961129) is (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate is Cc1cc(C)cc(OC(=O)c2oc3ccccc3c2C)c1.
What is the InChIKey of (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is LVVMKBXWERHHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-11-8-12(2)10-14(9-11)20-18(19)17-13(3)15-6-4-5-7-16(15)21-17/h4-10H,1-3H3.
What are the key properties of (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate?
(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7961129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).