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

C20H21ClN2O6 — CID 71205756

IUPAC[3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid
SMILESCC(C)c1nc2c(n1Cc1ccc(Cl)cc1)C(C(C(=O)O)(C(=O)O)C(=O)O)CC2
InChIInChI=1S/C20H21ClN2O6/c1-10(2)16-22-14-8-7-13(20(17(24)25,18(26)27)19(28)29)15(14)23(16)9-11-3-5-12(21)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyILEYEMGJUZSXBN-UHFFFAOYSA-N
MW420.85 g/mol
LogP2.98
Rot. Bonds7

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

[3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid (PubChem CID 71205756) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid
PubChem CID71205756
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Name[3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid
SMILESCC(C)c1nc2c(n1Cc1ccc(Cl)cc1)C(C(C(=O)O)(C(=O)O)C(=O)O)CC2
InChIInChI=1S/C20H21ClN2O6/c1-10(2)16-22-14-8-7-13(20(17(24)25,18(26)27)19(28)29)15(14)23(16)9-11-3-5-12(21)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyILEYEMGJUZSXBN-UHFFFAOYSA-N
XLogP2.98
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.98
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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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid?
The IUPAC name of [3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid (CID 71205756) is [3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid.
What is the SMILES notation for [3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid?
The canonical SMILES for [3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid is CC(C)c1nc2c(n1Cc1ccc(Cl)cc1)C(C(C(=O)O)(C(=O)O)C(=O)O)CC2.
What is the InChIKey of [3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid?
The InChIKey is ILEYEMGJUZSXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-10(2)16-22-14-8-7-13(20(17(24)25,18(26)27)19(28)29)15(14)23(16)9-11-3-5-12(21)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of [3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid?
[3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid has a molecular weight of 420.85 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methyl]-2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d]imidazol-4-yl]methanetricarboxylic acid is sourced from PubChem (CID 71205756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).