[7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone

C26H25NO3 — CID 59979398

IUPAC[7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3cc(C=Cc4ccc(C)cc4C)ccc32)cc1
InChIInChI=1S/C26H25NO3/c1-18-4-7-21(19(2)16-18)8-5-20-6-13-24-25(17-20)30-15-14-27(24)26(28)22-9-11-23(29-3)12-10-22/h4-13,16-17H,14-15H2,1-3H3
InChIKeyFDWRVPCPMCEFJV-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.52
Rot. Bonds4

About [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone

[7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 59979398) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID59979398
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name[7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOc3cc(C=Cc4ccc(C)cc4C)ccc32)cc1
InChIInChI=1S/C26H25NO3/c1-18-4-7-21(19(2)16-18)8-5-20-6-13-24-25(17-20)30-15-14-27(24)26(28)22-9-11-23(29-3)12-10-22/h4-13,16-17H,14-15H2,1-3H3
InChIKeyFDWRVPCPMCEFJV-UHFFFAOYSA-N
XLogP5.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110639161
[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone
CID 82339416
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(4-methylphenyl)methanone
CID 84609318
(7-bromo-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methylphenyl)methanone
CID 84609317
(4-imidazol-1-ylphenyl)-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71874012
4-methyl-5-(7-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-1H-pyridin-2-one
CID 71919825
[3-(2,2-dimethylpropyl)phenyl]-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 118372464
7-methoxy-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 87302276
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
3-(methylamino)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632912
3-amino-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632908
(4-methoxyphenyl)-(6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)methanone
CID 20996236

Frequently Asked Questions

What is the IUPAC name of [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone (CID 59979398) is [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCOc3cc(C=Cc4ccc(C)cc4C)ccc32)cc1.
What is the InChIKey of [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is FDWRVPCPMCEFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-18-4-7-21(19(2)16-18)8-5-20-6-13-24-25(17-20)30-15-14-27(24)26(28)22-9-11-23(29-3)12-10-22/h4-13,16-17H,14-15H2,1-3H3.
What are the key properties of [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone?
[7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 399.49 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(2,4-dimethylphenyl)ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 59979398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).