2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide

C24H27BrN2O5 — CID 46373432

IUPAC2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCOc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NCCCOC(C)C)C2=O)cc1Br
InChIInChI=1S/C24H27BrN2O5/c1-16(2)31-12-6-11-26-23(28)15-27-19-7-4-5-8-21(19)32-22(24(27)29)14-17-9-10-20(30-3)18(25)13-17/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3,(H,26,28)/b22-14-
InChIKeyFWHMSAXEZYFWGT-HMAPJEAMSA-N
MW503.39 g/mol
LogP4.16
Rot. Bonds9

About 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide

2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 46373432) has the molecular formula C24H27BrN2O5 and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID46373432
Molecular FormulaC24H27BrN2O5
Molecular Weight503.39 g/mol
Exact Mass502.11
IUPAC Name2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCOc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NCCCOC(C)C)C2=O)cc1Br
InChIInChI=1S/C24H27BrN2O5/c1-16(2)31-12-6-11-26-23(28)15-27-19-7-4-5-8-21(19)32-22(24(27)29)14-17-9-10-20(30-3)18(25)13-17/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3,(H,26,28)/b22-14-
InChIKeyFWHMSAXEZYFWGT-HMAPJEAMSA-N
XLogP4.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide (CID 46373432) is 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide is COc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NCCCOC(C)C)C2=O)cc1Br.
What is the InChIKey of 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is FWHMSAXEZYFWGT-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H27BrN2O5/c1-16(2)31-12-6-11-26-23(28)15-27-19-7-4-5-8-21(19)32-22(24(27)29)14-17-9-10-20(30-3)18(25)13-17/h4-5,7-10,13-14,16H,6,11-12,15H2,1-3H3,(H,26,28)/b22-14-.
What are the key properties of 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 503.39 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 46373432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).