2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C27H25ClN2O5 — CID 4219267

IUPAC2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)C(=Cc3ccccc3Cl)Oc3ccccc32)cc1OC
InChIInChI=1S/C27H25ClN2O5/c1-33-23-12-11-18(15-24(23)34-2)13-14-29-26(31)17-30-21-9-5-6-10-22(21)35-25(27(30)32)16-19-7-3-4-8-20(19)28/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,31)
InChIKeyXIVNBLMKDPAONL-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.48
Rot. Bonds8

About 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 4219267) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID4219267
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)C(=Cc3ccccc3Cl)Oc3ccccc32)cc1OC
InChIInChI=1S/C27H25ClN2O5/c1-33-23-12-11-18(15-24(23)34-2)13-14-29-26(31)17-30-21-9-5-6-10-22(21)35-25(27(30)32)16-19-7-3-4-8-20(19)28/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,31)
InChIKeyXIVNBLMKDPAONL-UHFFFAOYSA-N
XLogP4.48
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 4219123
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 6283845
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 4219270
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 1086609
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 7437474
2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46373654
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 45107077
2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5177746
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2Z)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazin-4-yl]acetamide
CID 6261680
(2Z)-2-[(2-chlorophenyl)methylidene]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250464
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250764
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4095852

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 4219267) is 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2C(=O)C(=Cc3ccccc3Cl)Oc3ccccc32)cc1OC.
What is the InChIKey of 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is XIVNBLMKDPAONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-33-23-12-11-18(15-24(23)34-2)13-14-29-26(31)17-30-21-9-5-6-10-22(21)35-25(27(30)32)16-19-7-3-4-8-20(19)28/h3-12,15-16H,13-14,17H2,1-2H3,(H,29,31).
What are the key properties of 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 492.96 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 4219267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).