2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid

C25H22N2O5 — CID 19102840

About 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 19102840) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid
• PubChem CID: 19102840
• Molecular Formula: C25H22N2O5
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.15
• IUPAC Name: 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2cc(=O)c(O)c(O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C25H22N2O5/c1-2-5-23-26-19-12-21(28)24(30)22(29)13-20(19)27(23)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)25(31)32/h3-4,6-13H,2,5,14H2,1H3,(H,31,32)(H2,28,29,30)
• InChIKey: DZSOEZQGNXFXHM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 112.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid (CID 19102840) is 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid is CCCc1nc2cc(=O)c(O)c(O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid?

The InChIKey is DZSOEZQGNXFXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-2-5-23-26-19-12-21(28)24(30)22(29)13-20(19)27(23)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)25(31)32/h3-4,6-13H,2,5,14H2,1H3,(H,31,32)(H2,28,29,30).

What are the key properties of 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid?

2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 430.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19102840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).