9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

C26H28ClNO6 — CID 73258607

IUPAC9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOc1ccc(C2=COC3C(CCC4OCN(c5cc(Cl)c(OC)cc5OC)CC43)C2=O)cc1
InChIInChI=1S/C26H28ClNO6/c1-30-16-6-4-15(5-7-16)19-13-33-26-17(25(19)29)8-9-22-18(26)12-28(14-34-22)21-10-20(27)23(31-2)11-24(21)32-3/h4-7,10-11,13,17-18,22,26H,8-9,12,14H2,1-3H3
InChIKeyKSTXWHHHRAPRND-UHFFFAOYSA-N
MW485.96 g/mol
LogP4.56
Rot. Bonds5

About 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one

9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (PubChem CID 73258607) has the molecular formula C26H28ClNO6 and a molecular weight of 485.96 g/mol. Its IUPAC name is 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
PubChem CID73258607
Molecular FormulaC26H28ClNO6
Molecular Weight485.96 g/mol
Exact Mass485.16
IUPAC Name9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOc1ccc(C2=COC3C(CCC4OCN(c5cc(Cl)c(OC)cc5OC)CC43)C2=O)cc1
InChIInChI=1S/C26H28ClNO6/c1-30-16-6-4-15(5-7-16)19-13-33-26-17(25(19)29)8-9-22-18(26)12-28(14-34-22)21-10-20(27)23(31-2)11-24(21)32-3/h4-7,10-11,13,17-18,22,26H,8-9,12,14H2,1-3H3
InChIKeyKSTXWHHHRAPRND-UHFFFAOYSA-N
XLogP4.56
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The IUPAC name of 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (CID 73258607) is 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.
What is the SMILES notation for 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The canonical SMILES for 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is COc1ccc(C2=COC3C(CCC4OCN(c5cc(Cl)c(OC)cc5OC)CC43)C2=O)cc1.
What is the InChIKey of 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The InChIKey is KSTXWHHHRAPRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO6/c1-30-16-6-4-15(5-7-16)19-13-33-26-17(25(19)29)8-9-22-18(26)12-28(14-34-22)21-10-20(27)23(31-2)11-24(21)32-3/h4-7,10-11,13,17-18,22,26H,8-9,12,14H2,1-3H3.
What are the key properties of 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one has a molecular weight of 485.96 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-chloro-2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is sourced from PubChem (CID 73258607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).