[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C21H19ClN2O6 — CID 2116223

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCCNC(=O)c3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C21H19ClN2O6/c22-15-6-3-13(4-7-15)21(28)23-9-1-2-20(27)30-11-17(25)14-5-8-18-16(10-14)24-19(26)12-29-18/h3-8,10H,1-2,9,11-12H2,(H,23,28)(H,24,26)
InChIKeyZSJVVRFFWDPSTK-UHFFFAOYSA-N
MW430.84 g/mol
LogP2.61
Rot. Bonds8

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 2116223) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID2116223
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESO=C1COc2ccc(C(=O)COC(=O)CCCNC(=O)c3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C21H19ClN2O6/c22-15-6-3-13(4-7-15)21(28)23-9-1-2-20(27)30-11-17(25)14-5-8-18-16(10-14)24-19(26)12-29-18/h3-8,10H,1-2,9,11-12H2,(H,23,28)(H,24,26)
InChIKeyZSJVVRFFWDPSTK-UHFFFAOYSA-N
XLogP2.61
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3552776
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2417931
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 35663121
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 32698206
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
CID 8815801
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239539
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 2116223) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate is O=C1COc2ccc(C(=O)COC(=O)CCCNC(=O)c3ccc(Cl)cc3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is ZSJVVRFFWDPSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c22-15-6-3-13(4-7-15)21(28)23-9-1-2-20(27)30-11-17(25)14-5-8-18-16(10-14)24-19(26)12-29-18/h3-8,10H,1-2,9,11-12H2,(H,23,28)(H,24,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 430.84 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 2116223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).