2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid

C19H18Cl2O3 — CID 142211641

IUPAC2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid
SMILESCc1cccc2c1OC(C(C)C(=O)O)C2c1c(C)cc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2O3/c1-9-5-4-6-13-16(15-10(2)7-12(20)8-14(15)21)18(24-17(9)13)11(3)19(22)23/h4-8,11,16,18H,1-3H3,(H,22,23)
InChIKeyVDNLJIJGOQGLKX-UHFFFAOYSA-N
MW365.26 g/mol
LogP5.22
Rot. Bonds3

About 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid

2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid (PubChem CID 142211641) has the molecular formula C19H18Cl2O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid
PubChem CID142211641
Molecular FormulaC19H18Cl2O3
Molecular Weight365.26 g/mol
Exact Mass364.06
IUPAC Name2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid
SMILESCc1cccc2c1OC(C(C)C(=O)O)C2c1c(C)cc(Cl)cc1Cl
InChIInChI=1S/C19H18Cl2O3/c1-9-5-4-6-13-16(15-10(2)7-12(20)8-14(15)21)18(24-17(9)13)11(3)19(22)23/h4-8,11,16,18H,1-3H3,(H,22,23)
InChIKeyVDNLJIJGOQGLKX-UHFFFAOYSA-N
XLogP5.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid?
The IUPAC name of 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid (CID 142211641) is 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid.
What is the SMILES notation for 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid?
The canonical SMILES for 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid is Cc1cccc2c1OC(C(C)C(=O)O)C2c1c(C)cc(Cl)cc1Cl.
What is the InChIKey of 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid?
The InChIKey is VDNLJIJGOQGLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O3/c1-9-5-4-6-13-16(15-10(2)7-12(20)8-14(15)21)18(24-17(9)13)11(3)19(22)23/h4-8,11,16,18H,1-3H3,(H,22,23).
What are the key properties of 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid?
2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid has a molecular weight of 365.26 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid is sourced from PubChem (CID 142211641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).