5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid

C27H18Cl2N6O3 — CID 23388972

IUPAC5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)c(C(=O)O)c1nnnn12
InChIInChI=1S/C27H18Cl2N6O3/c1-34-14-30-13-22(34)27(38,16-5-8-18(28)9-6-16)17-7-10-21-20(12-17)23(15-3-2-4-19(29)11-15)24(26(36)37)25-31-32-33-35(21)25/h2-14,38H,1H3,(H,36,37)
InChIKeyQMIMQUMQBJAIAI-UHFFFAOYSA-N
MW545.39 g/mol
LogP4.97
Rot. Bonds5

About 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid

5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid (PubChem CID 23388972) has the molecular formula C27H18Cl2N6O3 and a molecular weight of 545.39 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid
PubChem CID23388972
Molecular FormulaC27H18Cl2N6O3
Molecular Weight545.39 g/mol
Exact Mass544.08
IUPAC Name5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)c(C(=O)O)c1nnnn12
InChIInChI=1S/C27H18Cl2N6O3/c1-34-14-30-13-22(34)27(38,16-5-8-18(28)9-6-16)17-7-10-21-20(12-17)23(15-3-2-4-19(29)11-15)24(26(36)37)25-31-32-33-35(21)25/h2-14,38H,1H3,(H,36,37)
InChIKeyQMIMQUMQBJAIAI-UHFFFAOYSA-N
XLogP4.97
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.39
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-[[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-hydroxymethyl]imidazol-1-yl]methyl]benzonitrile
CID 16724146
5-[4-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid
CID 11477098
4,5-Dichloro-2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]benzoic acid
CID 44355662
[3-[(4-Chlorophenyl)methyl]imidazol-4-yl]-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]methanol
CID 16723918
2-[2-[2-(4-Chlorophenyl)phenyl]-6-quinolyl]-3-cyclohexyl-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 5276109
(2-Chloro-4-fluorophenyl)-[5-(3-chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanol
CID 23388924
[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3,4-difluorophenyl)-(3-methylimidazol-4-yl)methanol
CID 23388926
[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(2,4-difluorophenyl)-(3-methylimidazol-4-yl)methanol
CID 23388927
[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(2-fluorophenyl)-(3-methylimidazol-4-yl)methanol
CID 23388928
[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol
CID 23388987
[5-(3-Chlorophenyl)tetrazolo[1,5-a]quinolin-7-yl]-(3-fluorophenyl)-(3-methylimidazol-4-yl)methanol
CID 23388988
N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-3-fluorobenzamide
CID 23577806

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid (CID 23388972) is 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)c(C(=O)O)c1nnnn12.
What is the InChIKey of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid?
The InChIKey is QMIMQUMQBJAIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N6O3/c1-34-14-30-13-22(34)27(38,16-5-8-18(28)9-6-16)17-7-10-21-20(12-17)23(15-3-2-4-19(29)11-15)24(26(36)37)25-31-32-33-35(21)25/h2-14,38H,1H3,(H,36,37).
What are the key properties of 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid?
5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid has a molecular weight of 545.39 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-7-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinoline-4-carboxylic acid is sourced from PubChem (CID 23388972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).