5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid

C17H15ClO3 — CID 114359106

IUPAC5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)oc2c1cc(Cl)c1ccccc12
InChIInChI=1S/C17H15ClO3/c1-9(2)7-12-13-8-14(18)10-5-3-4-6-11(10)15(13)21-16(12)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyODJIJJNVTOFEIY-UHFFFAOYSA-N
MW302.76 g/mol
LogP5.14
Rot. Bonds3

About 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid

5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid (PubChem CID 114359106) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid
PubChem CID114359106
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)oc2c1cc(Cl)c1ccccc12
InChIInChI=1S/C17H15ClO3/c1-9(2)7-12-13-8-14(18)10-5-3-4-6-11(10)15(13)21-16(12)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyODJIJJNVTOFEIY-UHFFFAOYSA-N
XLogP5.14
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.76
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-bromo-3-(2-methylpropyl)benzo[f][1]benzofuran-2-carboxylic acid
CID 114359118
5-tert-butyl-7-methyl-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 63488187
3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid
CID 15324757
N-[(5-chloro-3-ethylbenzo[g][1]benzofuran-2-yl)methyl]ethanamine
CID 104843107
5-methoxy-3-(2-methylpropyl)-1-benzofuran-2-carboxylic acid
CID 113443722
4,5,7-trichloro-3-phenyl-1-benzofuran-2-carboxylic acid
CID 63487840
5-chloronaphtho[1,2-b][1]benzofuran
CID 163580167
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
7-chloro-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-carboxylic acid
CID 114359108
5-bromo-3-(2-methylpropyl)-1-benzothiophene-2-carboxylic acid
CID 84750985
5,7-dichloro-3-propan-2-yl-1-benzofuran-2-carboxylic acid
CID 55068494
4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid
CID 63487677

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid (CID 114359106) is 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid is CC(C)Cc1c(C(=O)O)oc2c1cc(Cl)c1ccccc12.
What is the InChIKey of 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid?
The InChIKey is ODJIJJNVTOFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-9(2)7-12-13-8-14(18)10-5-3-4-6-11(10)15(13)21-16(12)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,19,20).
What are the key properties of 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid?
5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid has a molecular weight of 302.76 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-methylpropyl)benzo[g][1]benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).