ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate

C31H28N2O4 — CID 44724583

IUPACethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)COc2ccc(-c3cc(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)n3)cc21
InChIInChI=1S/C31H28N2O4/c1-4-36-31(35)18-33-28-17-24(13-14-29(28)37-19-30(33)34)27-16-25(22-9-5-20(2)6-10-22)15-26(32-27)23-11-7-21(3)8-12-23/h5-17H,4,18-19H2,1-3H3
InChIKeyVCTASOWFIZCKQY-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.99
Rot. Bonds6

About ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate

ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 44724583) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID44724583
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Nameethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)COc2ccc(-c3cc(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)n3)cc21
InChIInChI=1S/C31H28N2O4/c1-4-36-31(35)18-33-28-17-24(13-14-29(28)37-19-30(33)34)27-16-25(22-9-5-20(2)6-10-22)15-26(32-27)23-11-7-21(3)8-12-23/h5-17H,4,18-19H2,1-3H3
InChIKeyVCTASOWFIZCKQY-UHFFFAOYSA-N
XLogP5.99
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 56693911
6-[6-(4-bromophenyl)-4-(4-methylphenyl)-2-pyridinyl]-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 44724588
4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724629
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956
6-[4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 44722665
2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550
2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086298
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963
ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 51045402
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
3-[6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 44725030

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 44724583) is ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate is CCOC(=O)CN1C(=O)COc2ccc(-c3cc(-c4ccc(C)cc4)cc(-c4ccc(C)cc4)n3)cc21.
What is the InChIKey of ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is VCTASOWFIZCKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-4-36-31(35)18-33-28-17-24(13-14-29(28)37-19-30(33)34)27-16-25(22-9-5-20(2)6-10-22)15-26(32-27)23-11-7-21(3)8-12-23/h5-17H,4,18-19H2,1-3H3.
What are the key properties of ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 492.58 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 44724583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).