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

C20H18ClN3O3 — CID 11326574

IUPAC4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2Cc1cncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O3/c21-15-6-4-14(5-7-15)11-24-13-22-10-16(24)12-23-8-9-27-19-17(20(25)26)2-1-3-18(19)23/h1-7,10,13H,8-9,11-12H2,(H,25,26)
InChIKeyDDBKWHUWWKJNNN-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.68
Rot. Bonds5

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

4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (PubChem CID 11326574) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
PubChem CID11326574
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCCN2Cc1cncn1Cc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3O3/c21-15-6-4-14(5-7-15)11-24-13-22-10-16(24)12-23-8-9-27-19-17(20(25)26)2-1-3-18(19)23/h1-7,10,13H,8-9,11-12H2,(H,25,26)
InChIKeyDDBKWHUWWKJNNN-UHFFFAOYSA-N
XLogP3.68
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(5-(2-(benzyloxy)-5-chlorophenyl)-1H-imidazol-1-yl)benzoic acid
CID 10046844
US10273222, Example 32
CID 90407372
[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
2-Ethoxy-3-imidazol-1-ylbenzoic acid
CID 23183097
2-[2-(1-Benzylimidazol-4-yl)ethoxy]benzoic acid
CID 57076106
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid (CID 11326574) is 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cccc2c1OCCN2Cc1cncn1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is DDBKWHUWWKJNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-15-6-4-14(5-7-15)11-24-13-22-10-16(24)12-23-8-9-27-19-17(20(25)26)2-1-3-18(19)23/h1-7,10,13H,8-9,11-12H2,(H,25,26).
What are the key properties of 4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid?
4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 383.84 g/mol, XLogP of 3.68, 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]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 11326574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).