[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate

C29H29NO6 — CID 134130087

IUPAC[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCc2ccc(-c3oc4ccccc4c3C(=O)NCC(C)C)cc2)c1
InChIInChI=1S/C29H29NO6/c1-18(2)16-30-28(31)26-24-7-5-6-8-25(24)36-27(26)20-11-9-19(10-12-20)17-35-29(32)21-13-22(33-3)15-23(14-21)34-4/h5-15,18H,16-17H2,1-4H3,(H,30,31)
InChIKeyZOOABDGOSXPCAX-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.86
Rot. Bonds9

About [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate

[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate (PubChem CID 134130087) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate
PubChem CID134130087
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCc2ccc(-c3oc4ccccc4c3C(=O)NCC(C)C)cc2)c1
InChIInChI=1S/C29H29NO6/c1-18(2)16-30-28(31)26-24-7-5-6-8-25(24)36-27(26)20-11-9-19(10-12-20)17-35-29(32)21-13-22(33-3)15-23(14-21)34-4/h5-15,18H,16-17H2,1-4H3,(H,30,31)
InChIKeyZOOABDGOSXPCAX-UHFFFAOYSA-N
XLogP5.86
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate?
The IUPAC name of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate (CID 134130087) is [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate.
What is the SMILES notation for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate?
The canonical SMILES for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCc2ccc(-c3oc4ccccc4c3C(=O)NCC(C)C)cc2)c1.
What is the InChIKey of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate?
The InChIKey is ZOOABDGOSXPCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-18(2)16-30-28(31)26-24-7-5-6-8-25(24)36-27(26)20-11-9-19(10-12-20)17-35-29(32)21-13-22(33-3)15-23(14-21)34-4/h5-15,18H,16-17H2,1-4H3,(H,30,31).
What are the key properties of [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate?
[4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate has a molecular weight of 487.55 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methylpropylcarbamoyl)-1-benzofuran-2-yl]phenyl]methyl 3,5-dimethoxybenzoate is sourced from PubChem (CID 134130087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).