2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

C25H29ClFN3O5 — CID 175294639

About 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol (PubChem CID 175294639) has the molecular formula C25H29ClFN3O5 and a molecular weight of 505.97 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol.

Molecular Properties

• Compound Name: 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
• PubChem CID: 175294639
• Molecular Formula: C25H29ClFN3O5
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.18
• IUPAC Name: 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
• SMILES: CC1(CCl)C(C(=O)O)=CC(Cc2ccc(F)cc2)=CC1C(=O)O.OC1(Cn2cncn2)CCCC1
• InChI: InChI=1S/C17H16ClFO4.C8H13N3O/c1-17(9-18)13(15(20)21)7-11(8-14(17)16(22)23)6-10-2-4-12(19)5-3-10;12-8(3-1-2-4-8)5-11-7-9-6-10-11/h2-5,7-8,13H,6,9H2,1H3,(H,20,21)(H,22,23);6-7,12H,1-5H2
• InChIKey: RJPZGZUGGNJDDP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 125.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?

The IUPAC name of 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol (CID 175294639) is 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol.

What is the SMILES notation for 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?

The canonical SMILES for 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol is CC1(CCl)C(C(=O)O)=CC(Cc2ccc(F)cc2)=CC1C(=O)O.OC1(Cn2cncn2)CCCC1.

What is the InChIKey of 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?

The InChIKey is RJPZGZUGGNJDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO4.C8H13N3O/c1-17(9-18)13(15(20)21)7-11(8-14(17)16(22)23)6-10-2-4-12(19)5-3-10;12-8(3-1-2-4-8)5-11-7-9-6-10-11/h2-5,7-8,13H,6,9H2,1H3,(H,20,21)(H,22,23);6-7,12H,1-5H2.

What are the key properties of 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol?

2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol has a molecular weight of 505.97 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(chloromethyl)-5-[(4-fluorophenyl)methyl]-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol is sourced from PubChem (CID 175294639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).