2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid

C26H25Cl2NO4 — CID 58149108

IUPAC2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2NO4/c1-3-29(26(32)33-16-18-5-7-22(27)8-6-18)15-21-10-17(2)4-9-24(21)20-11-19(13-25(30)31)12-23(28)14-20/h4-12,14H,3,13,15-16H2,1-2H3,(H,30,31)
InChIKeyVLSNGRNEQLJHBV-UHFFFAOYSA-N
MW486.40 g/mol
LogP6.75
Rot. Bonds8

About 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid

2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid (PubChem CID 58149108) has the molecular formula C26H25Cl2NO4 and a molecular weight of 486.40 g/mol. Its IUPAC name is 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
PubChem CID58149108
Molecular FormulaC26H25Cl2NO4
Molecular Weight486.40 g/mol
Exact Mass485.12
IUPAC Name2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2NO4/c1-3-29(26(32)33-16-18-5-7-22(27)8-6-18)15-21-10-17(2)4-9-24(21)20-11-19(13-25(30)31)12-23(28)14-20/h4-12,14H,3,13,15-16H2,1-2H3,(H,30,31)
InChIKeyVLSNGRNEQLJHBV-UHFFFAOYSA-N
XLogP6.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid (CID 58149108) is 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid is CCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid?
The InChIKey is VLSNGRNEQLJHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO4/c1-3-29(26(32)33-16-18-5-7-22(27)8-6-18)15-21-10-17(2)4-9-24(21)20-11-19(13-25(30)31)12-23(28)14-20/h4-12,14H,3,13,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid?
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid has a molecular weight of 486.40 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid is sourced from PubChem (CID 58149108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).