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

C29H23ClN2O4 — CID 56693911

IUPACethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)COc2ccc(-c3cc(-c4ccccc4Cl)cc(-c4ccccc4)n3)cc21
InChIInChI=1S/C29H23ClN2O4/c1-2-35-29(34)17-32-26-16-20(12-13-27(26)36-18-28(32)33)25-15-21(22-10-6-7-11-23(22)30)14-24(31-25)19-8-4-3-5-9-19/h3-16H,2,17-18H2,1H3
InChIKeyWFOUPGDVOIBJQB-UHFFFAOYSA-N
MW498.97 g/mol
LogP6.02
Rot. Bonds6

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

ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 56693911) has the molecular formula C29H23ClN2O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID56693911
Molecular FormulaC29H23ClN2O4
Molecular Weight498.97 g/mol
Exact Mass498.13
IUPAC Nameethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)COc2ccc(-c3cc(-c4ccccc4Cl)cc(-c4ccccc4)n3)cc21
InChIInChI=1S/C29H23ClN2O4/c1-2-35-29(34)17-32-26-16-20(12-13-27(26)36-18-28(32)33)25-15-21(22-10-6-7-11-23(22)30)14-24(31-25)19-8-4-3-5-9-19/h3-16H,2,17-18H2,1H3
InChIKeyWFOUPGDVOIBJQB-UHFFFAOYSA-N
XLogP6.02
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.97
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 2-[6-[4,6-bis(4-methylphenyl)-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44724583
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
N,N-diethyl-2-[3-oxo-6-(2-phenyl-1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086548
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956
2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086299
2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
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
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
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
ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 51045402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 56693911) is ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate is CCOC(=O)CN1C(=O)COc2ccc(-c3cc(-c4ccccc4Cl)cc(-c4ccccc4)n3)cc21.
What is the InChIKey of ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is WFOUPGDVOIBJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O4/c1-2-35-29(34)17-32-26-16-20(12-13-27(26)36-18-28(32)33)25-15-21(22-10-6-7-11-23(22)30)14-24(31-25)19-8-4-3-5-9-19/h3-16H,2,17-18H2,1H3.
What are the key properties of ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
ethyl 2-[6-[4-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 498.97 g/mol, XLogP of 6.02, 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-(2-chlorophenyl)-6-phenyl-2-pyridinyl]-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 56693911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).