dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H19N3O6 — CID 168634019

IUPACdimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nc(-c4ccc(O)cc4)[nH]c3c2)COC1
InChIInChI=1S/C21H19N3O6/c1-28-20(26)15-10-30-11-24(18(15)21(27)29-2)13-5-8-16-17(9-13)23-19(22-16)12-3-6-14(25)7-4-12/h3-9,25H,10-11H2,1-2H3,(H,22,23)
InChIKeyNUBIFALLAVLCMK-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.33
Rot. Bonds4

About dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634019) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634019
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Namedimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nc(-c4ccc(O)cc4)[nH]c3c2)COC1
InChIInChI=1S/C21H19N3O6/c1-28-20(26)15-10-30-11-24(18(15)21(27)29-2)13-5-8-16-17(9-13)23-19(22-16)12-3-6-14(25)7-4-12/h3-9,25H,10-11H2,1-2H3,(H,22,23)
InChIKeyNUBIFALLAVLCMK-UHFFFAOYSA-N
XLogP2.33
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

2-[4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 168632814
dimethyl 3-(2-tert-butyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632766
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761
dimethyl 3-[3-(3-methoxycarbonylphenyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635166
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
dimethyl 3-(2-ethylsulfanyl-1,3-benzoxazol-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632382
dimethyl 3-(4-cyanophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600795
dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635201
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(3-methylsulfanyl-1H-indol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635012
dimethyl 3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632459

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634019) is dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3nc(-c4ccc(O)cc4)[nH]c3c2)COC1.
What is the InChIKey of dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is NUBIFALLAVLCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-28-20(26)15-10-30-11-24(18(15)21(27)29-2)13-5-8-16-17(9-13)23-19(22-16)12-3-6-14(25)7-4-12/h3-9,25H,10-11H2,1-2H3,(H,22,23).
What are the key properties of dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 409.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).