[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid

C20H20Cl2N2O6 — CID 71205786

IUPAC[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid
SMILESCC(C)c1nc2c(n1Cc1ccc(Cl)c(Cl)c1)C(C(C(=O)O)(C(=O)O)C(=O)O)CC2
InChIInChI=1S/C20H20Cl2N2O6/c1-9(2)16-23-14-6-4-11(20(17(25)26,18(27)28)19(29)30)15(14)24(16)8-10-3-5-12(21)13(22)7-10/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyOVIWLKYSSCZKHB-UHFFFAOYSA-N
MW455.29 g/mol
LogP3.63
Rot. Bonds7

About [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid

[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid (PubChem CID 71205786) has the molecular formula C20H20Cl2N2O6 and a molecular weight of 455.29 g/mol. Its IUPAC name is [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid.

Molecular Properties

Compound Name[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid
PubChem CID71205786
Molecular FormulaC20H20Cl2N2O6
Molecular Weight455.29 g/mol
Exact Mass454.07
IUPAC Name[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid
SMILESCC(C)c1nc2c(n1Cc1ccc(Cl)c(Cl)c1)C(C(C(=O)O)(C(=O)O)C(=O)O)CC2
InChIInChI=1S/C20H20Cl2N2O6/c1-9(2)16-23-14-6-4-11(20(17(25)26,18(27)28)19(29)30)15(14)24(16)8-10-3-5-12(21)13(22)7-10/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyOVIWLKYSSCZKHB-UHFFFAOYSA-N
XLogP3.63
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid
CID 71205756
2-[[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]imidazol-4-yl]oxy]acetic acid
CID 58460168
methyl 3-[(4-chlorophenyl)methyl]-2-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole-4-carboxylate
CID 58460195
1-[(3,4-dichlorophenyl)methyl]-4-ethyl-2-propan-2-ylimidazole
CID 58460171
N-[1-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972536
2-[(3,4-dichlorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149411
1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784435
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
1-[(3,4-dichlorophenyl)methyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 38102463
(2R)-2-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119883495
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
1-[(3,4-dichlorophenyl)methyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 81337314

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid?
The IUPAC name of [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid (CID 71205786) is [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid.
What is the SMILES notation for [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid?
The canonical SMILES for [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid is CC(C)c1nc2c(n1Cc1ccc(Cl)c(Cl)c1)C(C(C(=O)O)(C(=O)O)C(=O)O)CC2.
What is the InChIKey of [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid?
The InChIKey is OVIWLKYSSCZKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O6/c1-9(2)16-23-14-6-4-11(20(17(25)26,18(27)28)19(29)30)15(14)24(16)8-10-3-5-12(21)13(22)7-10/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid?
[3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid has a molecular weight of 455.29 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dichlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid is sourced from PubChem (CID 71205786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).