2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

C12H13ClO3 — CID 83898948

IUPAC2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCC1Cc2cc(C(C)C(=O)O)cc(Cl)c2O1
InChIInChI=1S/C12H13ClO3/c1-6-3-9-4-8(7(2)12(14)15)5-10(13)11(9)16-6/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyKRGOZWBITCFLMU-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.85
Rot. Bonds2

About 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (PubChem CID 83898948) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
PubChem CID83898948
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
SMILESCC1Cc2cc(C(C)C(=O)O)cc(Cl)c2O1
InChIInChI=1S/C12H13ClO3/c1-6-3-9-4-8(7(2)12(14)15)5-10(13)11(9)16-6/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyKRGOZWBITCFLMU-UHFFFAOYSA-N
XLogP2.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 84798082
3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea
CID 117061292
(2R)-5-chloro-2-methyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 124851061
1-[5-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]ethanone
CID 90196018
2-(3-chloro-4-hydroxy-5-methylphenyl)propanoic acid
CID 84783600
3-(5-chloro-2-methyl-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117425281
2-amino-1-(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 84786834
2-(4-bromo-3-chloro-5-fluorophenyl)propanoic acid
CID 117452032
2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
CID 12820634
7-bromo-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83903921
1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperazine;hydrochloride
CID 119961912
2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
CID 84791168

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The IUPAC name of 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (CID 83898948) is 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.
What is the SMILES notation for 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The canonical SMILES for 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is CC1Cc2cc(C(C)C(=O)O)cc(Cl)c2O1.
What is the InChIKey of 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
The InChIKey is KRGOZWBITCFLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-6-3-9-4-8(7(2)12(14)15)5-10(13)11(9)16-6/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?
2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid has a molecular weight of 240.69 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is sourced from PubChem (CID 83898948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).