4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid

C20H16ClN3O4 — CID 70241585

IUPAC4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC(=O)N2C(Cc1ccc(Cl)cc1)c1cnc[nH]1
InChIInChI=1S/C20H16ClN3O4/c21-13-6-4-12(5-7-13)8-17(15-9-22-11-23-15)24-16-3-1-2-14(20(26)27)19(16)28-10-18(24)25/h1-7,9,11,17H,8,10H2,(H,22,23)(H,26,27)
InChIKeyZWGFLJTYCNOWFC-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.47
Rot. Bonds5

About 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid

4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid (PubChem CID 70241585) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid
PubChem CID70241585
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OCC(=O)N2C(Cc1ccc(Cl)cc1)c1cnc[nH]1
InChIInChI=1S/C20H16ClN3O4/c21-13-6-4-12(5-7-13)8-17(15-9-22-11-23-15)24-16-3-1-2-14(20(26)27)19(16)28-10-18(24)25/h1-7,9,11,17H,8,10H2,(H,22,23)(H,26,27)
InChIKeyZWGFLJTYCNOWFC-UHFFFAOYSA-N
XLogP3.47
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid with MolForge

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806471
[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
(2S)-2-[[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-phenylbutanoic acid
CID 56659940
N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-6-phenyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134809182
1-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 58678174
5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 58678192
(2S)-2-amino-N-[5-chloro-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]-3-(1H-imidazol-5-yl)propanamide
CID 58678212
2-[4-chloro-2-[[hydroxy-[2-(1H-imidazol-5-yl)ethylamino]methyl]amino]phenoxy]-1-[4-(4-fluorobenzoyl)piperidin-1-yl]ethanone
CID 143249160
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
N-[2-(4-bromo-2-fluorophenyl)ethyl]-4-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 9938273

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid (CID 70241585) is 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid is O=C(O)c1cccc2c1OCC(=O)N2C(Cc1ccc(Cl)cc1)c1cnc[nH]1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is ZWGFLJTYCNOWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-13-6-4-12(5-7-13)8-17(15-9-22-11-23-15)24-16-3-1-2-14(20(26)27)19(16)28-10-18(24)25/h1-7,9,11,17H,8,10H2,(H,22,23)(H,26,27).
What are the key properties of 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid?
4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 397.82 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-1-(1H-imidazol-5-yl)ethyl]-3-oxo-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 70241585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).