2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid

C18H13Cl2N3O4 — CID 139725987

IUPAC2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(-c2ccccc2[N+](=O)[O-])n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N3O4/c19-12-7-5-11(6-8-12)10-22-15(9-16(24)25)17(20)21-18(22)13-3-1-2-4-14(13)23(26)27/h1-8H,9-10H2,(H,24,25)
InChIKeyZSUZVVAOHWZGKV-UHFFFAOYSA-N
MW406.23 g/mol
LogP4.44
Rot. Bonds6

About 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid

2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid (PubChem CID 139725987) has the molecular formula C18H13Cl2N3O4 and a molecular weight of 406.23 g/mol. Its IUPAC name is 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid
PubChem CID139725987
Molecular FormulaC18H13Cl2N3O4
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Name2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(-c2ccccc2[N+](=O)[O-])n1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2N3O4/c19-12-7-5-11(6-8-12)10-22-15(9-16(24)25)17(20)21-18(22)13-3-1-2-4-14(13)23(26)27/h1-8H,9-10H2,(H,24,25)
InChIKeyZSUZVVAOHWZGKV-UHFFFAOYSA-N
XLogP4.44
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-benzyl-5-chloro-2-(2-nitrophenyl)imidazol-4-yl]acetic acid
CID 12822133
2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)imidazol-4-yl]acetic acid
CID 139725984
2-[3-benzyl-5-chloro-2-(2-hydroxyphenyl)imidazol-4-yl]acetic acid
CID 136888510
2-[3-benzyl-5-chloro-2-[2-(dimethylamino)phenyl]imidazol-4-yl]acetic acid
CID 21256211
2-[2-(4-aminophenyl)-3-benzyl-5-chloroimidazol-4-yl]acetic acid
CID 13075859
[5-chloro-3-[(4-nitrophenyl)methyl]-2-phenylimidazol-4-yl]methanol
CID 15099361
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
2-[1-[(4-chlorophenyl)methyl]-6-nitro-2-oxoquinolin-4-yl]acetic acid
CID 12802770
3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 2303295
3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
CID 174594366
1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
CID 132536796

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid (CID 139725987) is 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid is O=C(O)Cc1c(Cl)nc(-c2ccccc2[N+](=O)[O-])n1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid?
The InChIKey is ZSUZVVAOHWZGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4/c19-12-7-5-11(6-8-12)10-22-15(9-16(24)25)17(20)21-18(22)13-3-1-2-4-14(13)23(26)27/h1-8H,9-10H2,(H,24,25).
What are the key properties of 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid?
2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid has a molecular weight of 406.23 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-[(4-chlorophenyl)methyl]-2-(2-nitrophenyl)imidazol-4-yl]acetic acid is sourced from PubChem (CID 139725987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).