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

C22H22ClNO6 — CID 168633310

IUPACdimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc(C)c(C)c3)c(Cl)c2)COC1
InChIInChI=1S/C22H22ClNO6/c1-13-5-7-16(9-14(13)2)30-19-8-6-15(10-18(19)23)24-12-29-11-17(21(25)27-3)20(24)22(26)28-4/h5-10H,11-12H2,1-4H3
InChIKeyWYIJALBLJIGRFM-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.14
Rot. Bonds5

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

dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633310) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633310
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Namedimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc(C)c(C)c3)c(Cl)c2)COC1
InChIInChI=1S/C22H22ClNO6/c1-13-5-7-16(9-14(13)2)30-19-8-6-15(10-18(19)23)24-12-29-11-17(21(25)27-3)20(24)22(26)28-4/h5-10H,11-12H2,1-4H3
InChIKeyWYIJALBLJIGRFM-UHFFFAOYSA-N
XLogP4.14
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-[3-(methanesulfonamido)-4-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632138
5-[[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-chlorophenoxy]methyl]furan-2-carboxylic acid
CID 168635116
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-[4-(1,3-benzodioxol-5-yloxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632435
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-[4-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600791
dimethyl 3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635101

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633310) is dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc(C)c(C)c3)c(Cl)c2)COC1.
What is the InChIKey of dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is WYIJALBLJIGRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-13-5-7-16(9-14(13)2)30-19-8-6-15(10-18(19)23)24-12-29-11-17(21(25)27-3)20(24)22(26)28-4/h5-10H,11-12H2,1-4H3.
What are the key properties of dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 431.87 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).