4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid

C22H22ClN3O3 — CID 70243259

IUPAC4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid
SMILESCC1(C)CN(Cc2cncn2Cc2ccc(Cl)cc2)c2cccc(C(=O)O)c2O1
InChIInChI=1S/C22H22ClN3O3/c1-22(2)13-25(19-5-3-4-18(21(27)28)20(19)29-22)12-17-10-24-14-26(17)11-15-6-8-16(23)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,27,28)
InChIKeyAZKPPUZCRUFJOL-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.46
Rot. Bonds5

About 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid

4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid (PubChem CID 70243259) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid
PubChem CID70243259
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid
SMILESCC1(C)CN(Cc2cncn2Cc2ccc(Cl)cc2)c2cccc(C(=O)O)c2O1
InChIInChI=1S/C22H22ClN3O3/c1-22(2)13-25(19-5-3-4-18(21(27)28)20(19)29-22)12-17-10-24-14-26(17)11-15-6-8-16(23)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,27,28)
InChIKeyAZKPPUZCRUFJOL-UHFFFAOYSA-N
XLogP4.46
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-Imidazol-1-yl-1-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl] 4-chlorobenzoate
CID 44405183
[1-(2-Butyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-imidazol-1-ylethyl] 4-chlorobenzoate
CID 44405237
4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(3-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 9827486
4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 9914103
4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-N-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 9957813
N-[2-(4-chloro-2-fluorophenyl)ethyl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 9958901
4-[[3-[(4-Chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 11326574
2-Ethoxy-3-imidazol-1-ylbenzoic acid
CID 23183097
methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 59261314
4-(3-Chloro-2-pyridinyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 67071920
4-(3-Chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 67071972
4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid
CID 70241585

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid (CID 70243259) is 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid is CC1(C)CN(Cc2cncn2Cc2ccc(Cl)cc2)c2cccc(C(=O)O)c2O1.
What is the InChIKey of 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is AZKPPUZCRUFJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-22(2)13-25(19-5-3-4-18(21(27)28)20(19)29-22)12-17-10-24-14-26(17)11-15-6-8-16(23)9-7-15/h3-10,14H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 411.89 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,2-dimethyl-3H-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 70243259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).