ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate

C23H23N3O5 — CID 45107092

IUPACethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(/C=C3\Oc4ccccc4NC3=O)cc2)CC1
InChIInChI=1S/C23H23N3O5/c1-2-30-23(29)26-13-11-25(12-14-26)22(28)17-9-7-16(8-10-17)15-20-21(27)24-18-5-3-4-6-19(18)31-20/h3-10,15H,2,11-14H2,1H3,(H,24,27)/b20-15-
InChIKeyYVTBCYWWJLAERG-HKWRFOASSA-N
MW421.45 g/mol
LogP2.97
Rot. Bonds3

About ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 45107092) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate
PubChem CID45107092
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Nameethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(/C=C3\Oc4ccccc4NC3=O)cc2)CC1
InChIInChI=1S/C23H23N3O5/c1-2-30-23(29)26-13-11-25(12-14-26)22(28)17-9-7-16(8-10-17)15-20-21(27)24-18-5-3-4-6-19(18)31-20/h3-10,15H,2,11-14H2,1H3,(H,24,27)/b20-15-
InChIKeyYVTBCYWWJLAERG-HKWRFOASSA-N
XLogP2.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperidine-3-carboxylate
CID 4062384
2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 5190398
(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
(2Z)-2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296884
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 143664879
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 53212378
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(1-phenylethyl)benzamide
CID 46373088
[2,6-dimethyl-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl] benzoate
CID 139665515
(2E)-2-[[4-methoxy-3-[(Z)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 25027534
N-(furan-2-ylmethyl)-4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 6296213

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate (CID 45107092) is ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(/C=C3\Oc4ccccc4NC3=O)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is YVTBCYWWJLAERG-HKWRFOASSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-2-30-23(29)26-13-11-25(12-14-26)22(28)17-9-7-16(8-10-17)15-20-21(27)24-18-5-3-4-6-19(18)31-20/h3-10,15H,2,11-14H2,1H3,(H,24,27)/b20-15-.
What are the key properties of ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 421.45 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 45107092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).