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

C26H28ClNO5 — CID 73259753

IUPAC3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOc1ccc(CN2COC3CCC4C(=O)C(c5ccc(Cl)cc5)=COC4C3C2)cc1OC
InChIInChI=1S/C26H28ClNO5/c1-30-23-9-3-16(11-24(23)31-2)12-28-13-20-22(33-15-28)10-8-19-25(29)21(14-32-26(19)20)17-4-6-18(27)7-5-17/h3-7,9,11,14,19-20,22,26H,8,10,12-13,15H2,1-2H3
InChIKeyCPCXKEPMQUCITI-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.55
Rot. Bonds5

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

3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (PubChem CID 73259753) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
PubChem CID73259753
Molecular FormulaC26H28ClNO5
Molecular Weight469.97 g/mol
Exact Mass469.17
IUPAC Name3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
SMILESCOc1ccc(CN2COC3CCC4C(=O)C(c5ccc(Cl)cc5)=COC4C3C2)cc1OC
InChIInChI=1S/C26H28ClNO5/c1-30-23-9-3-16(11-24(23)31-2)12-28-13-20-22(33-15-28)10-8-19-25(29)21(14-32-26(19)20)17-4-6-18(27)7-5-17/h3-7,9,11,14,19-20,22,26H,8,10,12-13,15H2,1-2H3
InChIKeyCPCXKEPMQUCITI-UHFFFAOYSA-N
XLogP4.55
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-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 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one (CID 73259753) is 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is COc1ccc(CN2COC3CCC4C(=O)C(c5ccc(Cl)cc5)=COC4C3C2)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
The InChIKey is CPCXKEPMQUCITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-30-23-9-3-16(11-24(23)31-2)12-28-13-20-22(33-15-28)10-8-19-25(29)21(14-32-26(19)20)17-4-6-18(27)7-5-17/h3-7,9,11,14,19-20,22,26H,8,10,12-13,15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one?
3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one has a molecular weight of 469.97 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-[(3,4-dimethoxyphenyl)methyl]-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one is sourced from PubChem (CID 73259753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).