2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid

C19H17ClO5 — CID 21268705

IUPAC2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCOc1c(C(C)C(=O)O)cc2c(c1C(=O)c1ccc(Cl)cc1)OCC2
InChIInChI=1S/C19H17ClO5/c1-10(19(22)23)14-9-12-7-8-25-17(12)15(18(14)24-2)16(21)11-3-5-13(20)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)
InChIKeyJQENLKAZTRAZEX-UHFFFAOYSA-N
MW360.79 g/mol
LogP3.70
Rot. Bonds5

About 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid

2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (PubChem CID 21268705) has the molecular formula C19H17ClO5 and a molecular weight of 360.79 g/mol. Its IUPAC name is 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
PubChem CID21268705
Molecular FormulaC19H17ClO5
Molecular Weight360.79 g/mol
Exact Mass360.08
IUPAC Name2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
SMILESCOc1c(C(C)C(=O)O)cc2c(c1C(=O)c1ccc(Cl)cc1)OCC2
InChIInChI=1S/C19H17ClO5/c1-10(19(22)23)14-9-12-7-8-25-17(12)15(18(14)24-2)16(21)11-3-5-13(20)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)
InChIKeyJQENLKAZTRAZEX-UHFFFAOYSA-N
XLogP3.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid with MolForge

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Related Compounds

2-(7-benzoyl-6-methoxy-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 21268616
2-[7-(4-chlorobenzoyl)-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268622
2-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117390078
2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
CID 117454483
2-[6-methyl-7-(thiophene-2-carbonyl)-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
CID 21268727
2-(3-chloro-4-fluoro-2-methoxyphenyl)propanoic acid
CID 117337131
(6-hydroxy-5-propan-2-yl-2,3-dihydro-1-benzofuran-7-yl)-(4-methylsulfonylphenyl)methanone
CID 57086090
2-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117484849
2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117481875
2-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 117454100
2-(3-chloro-5-ethyl-2-methoxyphenyl)propanoic acid
CID 83899438
2-[6-methyl-7-(4-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-yl]acetic acid
CID 21268669

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The IUPAC name of 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid (CID 21268705) is 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid.
What is the SMILES notation for 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The canonical SMILES for 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid is COc1c(C(C)C(=O)O)cc2c(c1C(=O)c1ccc(Cl)cc1)OCC2.
What is the InChIKey of 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
The InChIKey is JQENLKAZTRAZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO5/c1-10(19(22)23)14-9-12-7-8-25-17(12)15(18(14)24-2)16(21)11-3-5-13(20)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid?
2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid has a molecular weight of 360.79 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid is sourced from PubChem (CID 21268705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).