2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C29H29N3O5 — CID 5146102

IUPAC2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCOc1ccc(C=C2Oc3ccccc3N(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1
InChIInChI=1S/C29H29N3O5/c1-35-23-11-7-21(8-12-23)19-27-29(34)32(25-5-3-4-6-26(25)37-27)20-28(33)31-17-15-30(16-18-31)22-9-13-24(36-2)14-10-22/h3-14,19H,15-18,20H2,1-2H3
InChIKeySHWHNKJNRZMBIM-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.82
Rot. Bonds6

About 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 5146102) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID5146102
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCOc1ccc(C=C2Oc3ccccc3N(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1
InChIInChI=1S/C29H29N3O5/c1-35-23-11-7-21(8-12-23)19-27-29(34)32(25-5-3-4-6-26(25)37-27)20-28(33)31-17-15-30(16-18-31)22-9-13-24(36-2)14-10-22/h3-14,19H,15-18,20H2,1-2H3
InChIKeySHWHNKJNRZMBIM-UHFFFAOYSA-N
XLogP3.82
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 46374033
2-[(4-fluorophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 4102185
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46250600
2-[(3-chlorophenyl)methylidene]-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3500629
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-fluorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 45105236
2-[(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92697177
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
1-(2-methoxyphenyl)-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazine-2,3-dione
CID 51364889
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9272079
2-[(2E)-7-amino-2-[(4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863667
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 5146102) is 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is COc1ccc(C=C2Oc3ccccc3N(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is SHWHNKJNRZMBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-35-23-11-7-21(8-12-23)19-27-29(34)32(25-5-3-4-6-26(25)37-27)20-28(33)31-17-15-30(16-18-31)22-9-13-24(36-2)14-10-22/h3-14,19H,15-18,20H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 499.57 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylidene]-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 5146102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).