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

C26H26Cl2N2O3 — CID 58148793

IUPAC2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H26Cl2N2O3/c1-3-30(26(33)29-15-18-5-7-22(27)8-6-18)16-21-10-17(2)4-9-24(21)20-11-19(13-25(31)32)12-23(28)14-20/h4-12,14H,3,13,15-16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyQNEDDLMNGAVTMF-UHFFFAOYSA-N
MW485.41 g/mol
LogP6.33
Rot. Bonds8

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

2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid (PubChem CID 58148793) has the molecular formula C26H26Cl2N2O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
PubChem CID58148793
Molecular FormulaC26H26Cl2N2O3
Molecular Weight485.41 g/mol
Exact Mass484.13
IUPAC Name2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
SMILESCCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H26Cl2N2O3/c1-3-30(26(33)29-15-18-5-7-22(27)8-6-18)16-21-10-17(2)4-9-24(21)20-11-19(13-25(31)32)12-23(28)14-20/h4-12,14H,3,13,15-16H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyQNEDDLMNGAVTMF-UHFFFAOYSA-N
XLogP6.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-methylphenyl]-5-chlorophenyl]acetate
CID 58149019
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
CID 58149108
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607656
2-[3-[2-[[ethyl(pyridin-3-ylmethylcarbamoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58149157
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
2-[3-[2-[[[benzyl(ethyl)carbamoyl]amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148876
2-[3-[2-[[acetyl(ethyl)amino]methyl]-4-methylphenyl]-4-fluorophenyl]acetic acid
CID 58149172
1-benzyl-3-[(3-chlorophenyl)methyl]-1-ethylurea
CID 110301185
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-ethylphenyl]-4-methoxyphenyl]acetic acid
CID 142785786
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl-ethylamino]propanoic acid
CID 62533788
3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
CID 66607574
2-[3-[2-[[ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072219

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid (CID 58148793) is 2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid is CCN(Cc1cc(C)ccc1-c1cc(Cl)cc(CC(=O)O)c1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid?
The InChIKey is QNEDDLMNGAVTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O3/c1-3-30(26(33)29-15-18-5-7-22(27)8-6-18)16-21-10-17(2)4-9-24(21)20-11-19(13-25(31)32)12-23(28)14-20/h4-12,14H,3,13,15-16H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid?
2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid has a molecular weight of 485.41 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[2-[[(4-chlorophenyl)methylcarbamoyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid is sourced from PubChem (CID 58148793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).