2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid

C17H15ClO3 — CID 175662582

IUPAC2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid
SMILESCC1(Cc2cccc(Cl)c2)Cc2cc(C(=O)O)ccc2O1
InChIInChI=1S/C17H15ClO3/c1-17(9-11-3-2-4-14(18)7-11)10-13-8-12(16(19)20)5-6-15(13)21-17/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyHEIBBBGHLWIXDV-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.97
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid

2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid (PubChem CID 175662582) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid
PubChem CID175662582
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid
SMILESCC1(Cc2cccc(Cl)c2)Cc2cc(C(=O)O)ccc2O1
InChIInChI=1S/C17H15ClO3/c1-17(9-11-3-2-4-14(18)7-11)10-13-8-12(16(19)20)5-6-15(13)21-17/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyHEIBBBGHLWIXDV-UHFFFAOYSA-N
XLogP3.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-tert-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132768722
2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 132767639
2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-chlorophenyl)ethyl]amino]acetic acid
CID 124966212
2-[(3-chlorophenyl)methyl-[2-[(4-ethylphenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132768047
2-[(2-benzyl-2-methyl-3,4-dihydrochromene-6-carbonyl)-[(3-chlorophenyl)methyl]amino]acetic acid
CID 132767641
2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid
CID 124980035
2-[(4-butylphenyl)methyl-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromene-6-carbonyl]amino]acetic acid
CID 132780739
2-[benzyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124966208
4-[2-[(3-chlorophenyl)methyl]-2-methyl-3,4-dihydrochromen-8-yl]benzoic acid
CID 132765912
2-[(3-bromophenyl)methyl-[2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 132769337
2-[2-(3-chlorophenyl)ethyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 124982574
2-[[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(3,4-dichlorophenyl)methyl]amino]acetic acid
CID 125021337

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid (CID 175662582) is 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid is CC1(Cc2cccc(Cl)c2)Cc2cc(C(=O)O)ccc2O1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid?
The InChIKey is HEIBBBGHLWIXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-17(9-11-3-2-4-14(18)7-11)10-13-8-12(16(19)20)5-6-15(13)21-17/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid?
2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid has a molecular weight of 302.76 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 175662582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).