2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid

C28H26Cl3NO4 — CID 110165375

IUPAC2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid
SMILESCC1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(Cl)c(Cl)c3)ccc2O1
InChIInChI=1S/C28H26Cl3NO4/c1-28(14-19-2-7-22(29)8-3-19)15-21-12-18(5-10-25(21)36-28)6-11-26(33)32(17-27(34)35)16-20-4-9-23(30)24(31)13-20/h2-5,7-10,12-13H,6,11,14-17H2,1H3,(H,34,35)
InChIKeyTWMXARIFRPRFDW-UHFFFAOYSA-N
MW546.88 g/mol
LogP6.63
Rot. Bonds9

About 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid

2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid (PubChem CID 110165375) has the molecular formula C28H26Cl3NO4 and a molecular weight of 546.88 g/mol. Its IUPAC name is 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid
PubChem CID110165375
Molecular FormulaC28H26Cl3NO4
Molecular Weight546.88 g/mol
Exact Mass545.09
IUPAC Name2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid
SMILESCC1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(Cl)c(Cl)c3)ccc2O1
InChIInChI=1S/C28H26Cl3NO4/c1-28(14-19-2-7-22(29)8-3-19)15-21-12-18(5-10-25(21)36-28)6-11-26(33)32(17-27(34)35)16-20-4-9-23(30)24(31)13-20/h2-5,7-10,12-13H,6,11,14-17H2,1H3,(H,34,35)
InChIKeyTWMXARIFRPRFDW-UHFFFAOYSA-N
XLogP6.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid (CID 110165375) is 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid is CC1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(Cl)c(Cl)c3)ccc2O1.
What is the InChIKey of 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid?
The InChIKey is TWMXARIFRPRFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl3NO4/c1-28(14-19-2-7-22(29)8-3-19)15-21-12-18(5-10-25(21)36-28)6-11-26(33)32(17-27(34)35)16-20-4-9-23(30)24(31)13-20/h2-5,7-10,12-13H,6,11,14-17H2,1H3,(H,34,35).
What are the key properties of 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid?
2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid has a molecular weight of 546.88 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[(3,4-dichlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110165375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).