methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate

C26H25NO4 — CID 102309534

IUPACmethyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)ON(c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H25NO4/c1-18-9-13-21(14-10-18)27-25(20-11-15-22(29-2)16-12-20)23(26(28)30-3)17-24(31-27)19-7-5-4-6-8-19/h4-17,24-25H,1-3H3/t24-,25-/m1/s1
InChIKeyGHBRWOZSGXPXSC-JWQCQUIFSA-N
MW415.49 g/mol
LogP5.34
Rot. Bonds5

About methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate

methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate (PubChem CID 102309534) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate
PubChem CID102309534
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Namemethyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccccc2)ON(c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H25NO4/c1-18-9-13-21(14-10-18)27-25(20-11-15-22(29-2)16-12-20)23(26(28)30-3)17-24(31-27)19-7-5-4-6-8-19/h4-17,24-25H,1-3H3/t24-,25-/m1/s1
InChIKeyGHBRWOZSGXPXSC-JWQCQUIFSA-N
XLogP5.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,3-diphenyl-3H-1,2-oxazole-4-carboxylate
CID 613667
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CID 9499901
methyl (2R,5S)-2-(4-methoxyphenyl)-1-(4-nitrophenyl)-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 101242664
(3S,3aR,6aS)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11903550
methyl (2S,5S)-2-methyl-5-phenyl-2,5-dihydrofuran-3-carboxylate
CID 10560758
dimethyl 2-(4-methoxyphenyl)-1-phenyl-2H-pyridine-4,5-dicarboxylate
CID 132557467
(2S,5R)-8-(4-methoxyphenyl)-2,4,5,6-tetraphenyl-5H-furo[3,4-d][1,6,2]dioxazepine
CID 102416207
3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-6-phenyl-6H-oxadiazine
CID 10477333
(1S,4R)-4-(4-methoxyphenyl)-7-methyl-1,3,5-triphenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041985
dimethyl (2S,5S)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 7103627
1-[(3R,5R)-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate?
The IUPAC name of methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate (CID 102309534) is methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate.
What is the SMILES notation for methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate?
The canonical SMILES for methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate is COC(=O)C1=C[C@H](c2ccccc2)ON(c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate?
The InChIKey is GHBRWOZSGXPXSC-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H25NO4/c1-18-9-13-21(14-10-18)27-25(20-11-15-22(29-2)16-12-20)23(26(28)30-3)17-24(31-27)19-7-5-4-6-8-19/h4-17,24-25H,1-3H3/t24-,25-/m1/s1.
What are the key properties of methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate?
methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-6-phenyl-3,6-dihydrooxazine-4-carboxylate is sourced from PubChem (CID 102309534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).