(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C21H22O4 — CID 7927177

IUPAC(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)Oc3ccc(C(C)C)c(C)c3)c(C)c2c1
InChIInChI=1S/C21H22O4/c1-12(2)17-8-6-16(10-13(17)3)24-21(22)20-14(4)18-11-15(23-5)7-9-19(18)25-20/h6-12H,1-5H3
InChIKeyMRRUQNQEAYRJCZ-UHFFFAOYSA-N
MW338.40 g/mol
LogP5.40
Rot. Bonds4

About (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7927177) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID7927177
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)Oc3ccc(C(C)C)c(C)c3)c(C)c2c1
InChIInChI=1S/C21H22O4/c1-12(2)17-8-6-16(10-13(17)3)24-21(22)20-14(4)18-11-15(23-5)7-9-19(18)25-20/h6-12H,1-5H3
InChIKeyMRRUQNQEAYRJCZ-UHFFFAOYSA-N
XLogP5.40
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8921115
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7919949
(3-methyl-4-propan-2-ylphenyl) 2-bromo-5-methoxybenzoate
CID 7927182
(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7934889
(2-amino-2-oxo-1-phenylethyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 47017295
N-(3,5-dimethoxyphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 7959819
[1-(N-methylanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 24686820
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7270253
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55305040
[1-(2,6-dimethylpiperidin-1-yl)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3960285
5-methoxy-N-[(2R)-2-methoxypropyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 51597039

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 7927177) is (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)Oc3ccc(C(C)C)c(C)c3)c(C)c2c1.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MRRUQNQEAYRJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-12(2)17-8-6-16(10-13(17)3)24-21(22)20-14(4)18-11-15(23-5)7-9-19(18)25-20/h6-12H,1-5H3.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7927177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).