5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid

C18H24O3 — CID 63488187

IUPAC5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
SMILESCc1cc(C(C)(C)C)cc2c(CC(C)C)c(C(=O)O)oc12
InChIInChI=1S/C18H24O3/c1-10(2)7-13-14-9-12(18(4,5)6)8-11(3)15(14)21-16(13)17(19)20/h8-10H,7H2,1-6H3,(H,19,20)
InChIKeyBDEWFCUZQAVGAH-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.94
Rot. Bonds3

About 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid

5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid (PubChem CID 63488187) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
PubChem CID63488187
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
SMILESCc1cc(C(C)(C)C)cc2c(CC(C)C)c(C(=O)O)oc12
InChIInChI=1S/C18H24O3/c1-10(2)7-13-14-9-12(18(4,5)6)8-11(3)15(14)21-16(13)17(19)20/h8-10H,7H2,1-6H3,(H,19,20)
InChIKeyBDEWFCUZQAVGAH-UHFFFAOYSA-N
XLogP4.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

Benzofuran-2-carboxylic acid
CID 10331
1-Benzofuran-5-Carboxylic Acid
CID 595656
myrsinoic acid B
CID 10383781
3-Methyl-1-benzofuran-2-carboxylic acid
CID 600591
Eupomatenoid 6
CID 6261723
5-[(4-Sec-butylphenoxy)methyl]-2-furoic acid
CID 580500
3-Methylnaphtho[1,2-b]furan-2-carboxylic acid
CID 2402161
5-(2-methylphenyl)furan-2-carboxylic Acid
CID 5177574
5-Phenylfuran-2-carboxylic acid
CID 736255
6-Methoxy-3-methyl-1-benzofuran-2-carboxylic acid
CID 609890
5-((4-(1-Methylethyl)phenoxy)methyl)-2-furancarboxylic acid
CID 580499
4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol
CID 14352596

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid (CID 63488187) is 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid is Cc1cc(C(C)(C)C)cc2c(CC(C)C)c(C(=O)O)oc12.
What is the InChIKey of 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is BDEWFCUZQAVGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3/c1-10(2)7-13-14-9-12(18(4,5)6)8-11(3)15(14)21-16(13)17(19)20/h8-10H,7H2,1-6H3,(H,19,20).
What are the key properties of 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid?
5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 63488187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).