4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid

C12H10BrClO3 — CID 114359144

IUPAC4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid
SMILESCCCc1c(C(=O)O)oc2c(Cl)ccc(Br)c12
InChIInChI=1S/C12H10BrClO3/c1-2-3-6-9-7(13)4-5-8(14)11(9)17-10(6)12(15)16/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyJAVJZHCUXZAACW-UHFFFAOYSA-N
MW317.57 g/mol
LogP4.50
Rot. Bonds3

About 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid

4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid (PubChem CID 114359144) has the molecular formula C12H10BrClO3 and a molecular weight of 317.57 g/mol. Its IUPAC name is 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid
PubChem CID114359144
Molecular FormulaC12H10BrClO3
Molecular Weight317.57 g/mol
Exact Mass315.95
IUPAC Name4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid
SMILESCCCc1c(C(=O)O)oc2c(Cl)ccc(Br)c12
InChIInChI=1S/C12H10BrClO3/c1-2-3-6-9-7(13)4-5-8(14)11(9)17-10(6)12(15)16/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyJAVJZHCUXZAACW-UHFFFAOYSA-N
XLogP4.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5,7-trichloro-3-propyl-1-benzofuran-2-carboxylic acid
CID 63487677
5,7-dibromo-3-propyl-1-benzofuran-2-carboxylic acid
CID 114359150
N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 113459863
7-chloro-4-hydroxy-3-methyl-5-propyl-1-benzofuran-2-carboxylic acid
CID 14579739
ethyl 7-bromo-4-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 141488527
2,4-dichloro-3-propylbenzoic acid
CID 67726803
7-propoxy-3-propyl-1-benzofuran-2-carboxylic acid
CID 114358931
1-(4,7-dichloro-3-propyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 114376423
(4-bromo-7-methyl-3-propyl-1-benzofuran-2-yl)methanamine
CID 107287741
3-(2-amino-2-carboxyethyl)-7-chloro-1-benzofuran-2-carboxylic acid
CID 15324757
2-(4-bromo-7-chloro-1-benzofuran-3-yl)-N-ethylethanamine
CID 81049786
8-bromo-5-chloronaphthalene-1-carboxylic acid
CID 170119211

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid (CID 114359144) is 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid is CCCc1c(C(=O)O)oc2c(Cl)ccc(Br)c12.
What is the InChIKey of 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid?
The InChIKey is JAVJZHCUXZAACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClO3/c1-2-3-6-9-7(13)4-5-8(14)11(9)17-10(6)12(15)16/h4-5H,2-3H2,1H3,(H,15,16).
What are the key properties of 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid?
4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid has a molecular weight of 317.57 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-3-propyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 114359144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).