(2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C28H27N3O5 — CID 46296611

IUPAC(2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)/C(=C\c3ccccc3OC)O4)CC2)c1
InChIInChI=1S/C28H27N3O5/c1-34-22-8-5-7-21(18-22)30-12-14-31(15-13-30)28(33)20-10-11-25-23(16-20)29-27(32)26(36-25)17-19-6-3-4-9-24(19)35-2/h3-11,16-18H,12-15H2,1-2H3,(H,29,32)/b26-17+
InChIKeyODSKESHUEZOULO-YZSQISJMSA-N
MW485.54 g/mol
LogP4.04
Rot. Bonds5

About (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

(2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 46296611) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID46296611
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)/C(=C\c3ccccc3OC)O4)CC2)c1
InChIInChI=1S/C28H27N3O5/c1-34-22-8-5-7-21(18-22)30-12-14-31(15-13-30)28(33)20-10-11-25-23(16-20)29-27(32)26(36-25)17-19-6-3-4-9-24(19)35-2/h3-11,16-18H,12-15H2,1-2H3,(H,29,32)/b26-17+
InChIKeyODSKESHUEZOULO-YZSQISJMSA-N
XLogP4.04
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(2-chlorophenyl)methylidene]-6-(4-phenylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296691
(2Z)-N-cyclopropyl-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296623
(2E)-N-[2-(azepan-1-yl)ethyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296654
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296703
(2Z)-N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46296631
2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 5190398
(2Z)-2-benzylidene-6-(morpholine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 46296884
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
6-[4-(3-methoxybenzoyl)piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 100934263
2-[2-methoxy-4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenoxy]acetamide
CID 9089096
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 52998609

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 46296611) is (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is COc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)/C(=C\c3ccccc3OC)O4)CC2)c1.
What is the InChIKey of (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ODSKESHUEZOULO-YZSQISJMSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-34-22-8-5-7-21(18-22)30-12-14-31(15-13-30)28(33)20-10-11-25-23(16-20)29-27(32)26(36-25)17-19-6-3-4-9-24(19)35-2/h3-11,16-18H,12-15H2,1-2H3,(H,29,32)/b26-17+.
What are the key properties of (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
(2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 485.54 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-methoxyphenyl)methylidene]-6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46296611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).