2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone

C20H18N2O3 — CID 39868317

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCOc4ccccc43)no2)cc1C
InChIInChI=1S/C20H18N2O3/c1-13-7-8-15(11-14(13)2)19-12-16(21-25-19)20(23)22-9-10-24-18-6-4-3-5-17(18)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyUMUGAMQUYBLDNG-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.00
Rot. Bonds2

About 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone

2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone (PubChem CID 39868317) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone
PubChem CID39868317
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCOc4ccccc43)no2)cc1C
InChIInChI=1S/C20H18N2O3/c1-13-7-8-15(11-14(13)2)19-12-16(21-25-19)20(23)22-9-10-24-18-6-4-3-5-17(18)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyUMUGAMQUYBLDNG-UHFFFAOYSA-N
XLogP4.00
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone (CID 39868317) is 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCOc4ccccc43)no2)cc1C.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone?
The InChIKey is UMUGAMQUYBLDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13-7-8-15(11-14(13)2)19-12-16(21-25-19)20(23)22-9-10-24-18-6-4-3-5-17(18)22/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone?
2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone has a molecular weight of 334.38 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-[5-(3,4-dimethylphenyl)-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 39868317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).