ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

C19H17ClN2O5 — CID 1286664

IUPACethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H17ClN2O5/c1-2-26-19(25)12-3-6-14(7-4-12)21-17(23)10-22-15-9-13(20)5-8-16(15)27-11-18(22)24/h3-9H,2,10-11H2,1H3,(H,21,23)
InChIKeyWKDDIFAPTRLANM-UHFFFAOYSA-N
MW388.81 g/mol
LogP2.88
Rot. Bonds5

About ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (PubChem CID 1286664) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
PubChem CID1286664
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Nameethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1
InChIInChI=1S/C19H17ClN2O5/c1-2-26-19(25)12-3-6-14(7-4-12)21-17(23)10-22-15-9-13(20)5-8-16(15)27-11-18(22)24/h3-9H,2,10-11H2,1H3,(H,21,23)
InChIKeyWKDDIFAPTRLANM-UHFFFAOYSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

Methyl 3-{[(2-chlorophenoxy)acetyl]amino}-4-(4-methyl-1-piperazinyl)benzoate
CID 6456890
4-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide;oxalic acid
CID 44350788
2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)acetamide
CID 954220
3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
CID 66716841
benzyl N-[(2S)-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71450340
[6-(2-Methoxy-phenylcarbamoyl)-2,2-dimethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl]-acetic acid ethyl ester
CID 646770
(2,2-Dimethyl-3-oxo-6-phenylcarbamoyl-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid ethyl ester
CID 653640
N-(4-acetylphenyl)-2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 1091399
[2-(5-Chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2493982
Ethyl 1-[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 3462926
[2-(2-Ethoxyanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
CID 3992780
[2-(2,5-Dimethoxyanilino)-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 4780980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (CID 1286664) is ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)cc1.
What is the InChIKey of ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The InChIKey is WKDDIFAPTRLANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c1-2-26-19(25)12-3-6-14(7-4-12)21-17(23)10-22-15-9-13(20)5-8-16(15)27-11-18(22)24/h3-9H,2,10-11H2,1H3,(H,21,23).
What are the key properties of ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate has a molecular weight of 388.81 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1286664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).