dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H17ClFNO6 — CID 168635827

IUPACdimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2C(=O)c2ccccc2F)COC1
InChIInChI=1S/C21H17ClFNO6/c1-28-20(26)15-10-30-11-24(18(15)21(27)29-2)17-8-7-12(22)9-14(17)19(25)13-5-3-4-6-16(13)23/h3-9H,10-11H2,1-2H3
InChIKeyHTRYLHNOVWNGMR-UHFFFAOYSA-N
MW433.82 g/mol
LogP3.10
Rot. Bonds5

About dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168635827) has the molecular formula C21H17ClFNO6 and a molecular weight of 433.82 g/mol. Its IUPAC name is dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168635827
Molecular FormulaC21H17ClFNO6
Molecular Weight433.82 g/mol
Exact Mass433.07
IUPAC Namedimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2C(=O)c2ccccc2F)COC1
InChIInChI=1S/C21H17ClFNO6/c1-28-20(26)15-10-30-11-24(18(15)21(27)29-2)17-8-7-12(22)9-14(17)19(25)13-5-3-4-6-16(13)23/h3-9H,10-11H2,1-2H3
InChIKeyHTRYLHNOVWNGMR-UHFFFAOYSA-N
XLogP3.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 3-[4-chloro-2-[(3-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635812
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid
CID 168636140
dimethyl 3-[2-(methylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635834
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
dimethyl 3-[2-[(4-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634202

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168635827) is dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2C(=O)c2ccccc2F)COC1.
What is the InChIKey of dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is HTRYLHNOVWNGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO6/c1-28-20(26)15-10-30-11-24(18(15)21(27)29-2)17-8-7-12(22)9-14(17)19(25)13-5-3-4-6-16(13)23/h3-9H,10-11H2,1-2H3.
What are the key properties of dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 433.82 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168635827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).