2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid

C29H29ClFNO5 — CID 110165326

IUPAC2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)CC(C)(Cc2ccc(Cl)c(F)c2)O3)c1
InChIInChI=1S/C29H29ClFNO5/c1-29(16-21-6-8-24(30)25(31)14-21)17-22-12-20(7-9-26(22)37-29)15-27(33)32(18-28(34)35)11-10-19-4-3-5-23(13-19)36-2/h3-9,12-14H,10-11,15-18H2,1-2H3,(H,34,35)
InChIKeyXNSIJDXIHCJPHG-UHFFFAOYSA-N
MW526.00 g/mol
LogP5.12
Rot. Bonds10

About 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid

2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid (PubChem CID 110165326) has the molecular formula C29H29ClFNO5 and a molecular weight of 526.00 g/mol. Its IUPAC name is 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
PubChem CID110165326
Molecular FormulaC29H29ClFNO5
Molecular Weight526.00 g/mol
Exact Mass525.17
IUPAC Name2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
SMILESCOc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)CC(C)(Cc2ccc(Cl)c(F)c2)O3)c1
InChIInChI=1S/C29H29ClFNO5/c1-29(16-21-6-8-24(30)25(31)14-21)17-22-12-20(7-9-26(22)37-29)15-27(33)32(18-28(34)35)11-10-19-4-3-5-23(13-19)36-2/h3-9,12-14H,10-11,15-18H2,1-2H3,(H,34,35)
InChIKeyXNSIJDXIHCJPHG-UHFFFAOYSA-N
XLogP5.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 129454128
2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid
CID 124976684
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-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
CID 110165322
2-[(2-chloro-6-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165350
2-[2-(3-methoxyphenyl)ethyl-[3-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid
CID 110165324
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(4-fluorophenyl)methyl]amino]acetic acid
CID 110165244
2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]amino]acetic acid
CID 125022631
2-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3-methoxyphenyl)methyl]amino]acetic acid
CID 124970607
2-[2-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165327
2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165343
2-[2-(4-chlorophenyl)ethyl-[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 132768472

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid (CID 110165326) is 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid is COc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)CC(C)(Cc2ccc(Cl)c(F)c2)O3)c1.
What is the InChIKey of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid?
The InChIKey is XNSIJDXIHCJPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFNO5/c1-29(16-21-6-8-24(30)25(31)14-21)17-22-12-20(7-9-26(22)37-29)15-27(33)32(18-28(34)35)11-10-19-4-3-5-23(13-19)36-2/h3-9,12-14H,10-11,15-18H2,1-2H3,(H,34,35).
What are the key properties of 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid?
2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid has a molecular weight of 526.00 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[2-(3-methoxyphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 110165326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).