methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate

C27H29NO7 — CID 73403054

IUPACmethyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(OC2=COC3C(CCC4OCN(Cc5ccc(OC)cc5)CC43)C2=O)cc1
InChIInChI=1S/C27H29NO7/c1-31-19-7-3-17(4-8-19)13-28-14-22-23(34-16-28)12-11-21-25(29)24(15-33-26(21)22)35-20-9-5-18(6-10-20)27(30)32-2/h3-10,15,21-23,26H,11-14,16H2,1-2H3
InChIKeyPIZPNSDJKPXTGA-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.55
Rot. Bonds6

About methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate

methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate (PubChem CID 73403054) has the molecular formula C27H29NO7 and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate
PubChem CID73403054
Molecular FormulaC27H29NO7
Molecular Weight479.53 g/mol
Exact Mass479.19
IUPAC Namemethyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(OC2=COC3C(CCC4OCN(Cc5ccc(OC)cc5)CC43)C2=O)cc1
InChIInChI=1S/C27H29NO7/c1-31-19-7-3-17(4-8-19)13-28-14-22-23(34-16-28)12-11-21-25(29)24(15-33-26(21)22)35-20-9-5-18(6-10-20)27(30)32-2/h3-10,15,21-23,26H,11-14,16H2,1-2H3
InChIKeyPIZPNSDJKPXTGA-UHFFFAOYSA-N
XLogP3.55
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate (CID 73403054) is methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate is COC(=O)c1ccc(OC2=COC3C(CCC4OCN(Cc5ccc(OC)cc5)CC43)C2=O)cc1.
What is the InChIKey of methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate?
The InChIKey is PIZPNSDJKPXTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7/c1-31-19-7-3-17(4-8-19)13-28-14-22-23(34-16-28)12-11-21-25(29)24(15-33-26(21)22)35-20-9-5-18(6-10-20)27(30)32-2/h3-10,15,21-23,26H,11-14,16H2,1-2H3.
What are the key properties of methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate?
methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate has a molecular weight of 479.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[9-[(4-methoxyphenyl)methyl]-4-oxo-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-3-yl]oxy]benzoate is sourced from PubChem (CID 73403054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).