3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one

C23H25NO3 — CID 78461658

IUPAC3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccccc1C1=COC2CC(Nc3ccc(C)cc3)CCC2C1=O
InChIInChI=1S/C23H25NO3/c1-15-7-9-16(10-8-15)24-17-11-12-19-22(13-17)27-14-20(23(19)25)18-5-3-4-6-21(18)26-2/h3-10,14,17,19,22,24H,11-13H2,1-2H3
InChIKeyOWSZCRGNDJXEIX-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.59
Rot. Bonds4

About 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one

3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78461658) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78461658
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccccc1C1=COC2CC(Nc3ccc(C)cc3)CCC2C1=O
InChIInChI=1S/C23H25NO3/c1-15-7-9-16(10-8-15)24-17-11-12-19-22(13-17)27-14-20(23(19)25)18-5-3-4-6-21(18)26-2/h3-10,14,17,19,22,24H,11-13H2,1-2H3
InChIKeyOWSZCRGNDJXEIX-UHFFFAOYSA-N
XLogP4.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one with MolForge

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Related Compounds

[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
CID 78237959
cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78222004
7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78256136
benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78221995
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
CID 78226165
7-methoxy-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 71651228
9-(4-fluorophenyl)-3-(2-methoxyphenyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 73257343
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
CID 78236582
7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401562
3-(2-methoxyphenyl)-9-(pyridin-2-ylmethyl)-4a,5,6,6a,8,10,10a,10b-octahydrochromeno[8,7-e][1,3]oxazin-4-one
CID 73402115
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methoxybenzoate
CID 78236561

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78461658) is 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccccc1C1=COC2CC(Nc3ccc(C)cc3)CCC2C1=O.
What is the InChIKey of 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is OWSZCRGNDJXEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-15-7-9-16(10-8-15)24-17-11-12-19-22(13-17)27-14-20(23(19)25)18-5-3-4-6-21(18)26-2/h3-10,14,17,19,22,24H,11-13H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 363.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78461658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).