2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

C39H30N2O5 — CID 19102920

IUPAC2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCc1nc2cc(C(=O)c3ccccc3)c(=O)c(C(=O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C39H30N2O5/c1-2-11-35-40-33-22-31(36(42)27-12-5-3-6-13-27)38(44)32(37(43)28-14-7-4-8-15-28)23-34(33)41(35)24-25-18-20-26(21-19-25)29-16-9-10-17-30(29)39(45)46/h3-10,12-23H,2,11,24H2,1H3,(H,45,46)
InChIKeyPHBIHPYIFICAFL-UHFFFAOYSA-N
MW606.68 g/mol
LogP7.22
Rot. Bonds10

About 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 19102920) has the molecular formula C39H30N2O5 and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
PubChem CID19102920
Molecular FormulaC39H30N2O5
Molecular Weight606.68 g/mol
Exact Mass606.22
IUPAC Name2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCc1nc2cc(C(=O)c3ccccc3)c(=O)c(C(=O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C39H30N2O5/c1-2-11-35-40-33-22-31(36(42)27-12-5-3-6-13-27)38(44)32(37(43)28-14-7-4-8-15-28)23-34(33)41(35)24-25-18-20-26(21-19-25)29-16-9-10-17-30(29)39(45)46/h3-10,12-23H,2,11,24H2,1H3,(H,45,46)
InChIKeyPHBIHPYIFICAFL-UHFFFAOYSA-N
XLogP7.22
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(6,7-dihydroxy-5-oxo-2-propylcyclohepta[d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19102840
2-[4-[(5,7-dihexyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102909
2-[4-[(5,7-diheptyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19822335
2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102898
2-[4-[(2-propyl-6-quinolin-2-ylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 54390994
2-[4-[(5,7-diethyl-2-hexyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102846
2-[4-[[6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10051708
2-[4-[[6-(3-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017932
2-[4-[[6-(3-methylimidazo[4,5-b]pyridin-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017914
2-[4-[[6-(4-methyl-2,5-dioxoimidazolidin-1-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15017931
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid (CID 19102920) is 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is CCCc1nc2cc(C(=O)c3ccccc3)c(=O)c(C(=O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is PHBIHPYIFICAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O5/c1-2-11-35-40-33-22-31(36(42)27-12-5-3-6-13-27)38(44)32(37(43)28-14-7-4-8-15-28)23-34(33)41(35)24-25-18-20-26(21-19-25)29-16-9-10-17-30(29)39(45)46/h3-10,12-23H,2,11,24H2,1H3,(H,45,46).
What are the key properties of 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 606.68 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,7-dibenzoyl-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19102920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).