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

C23H25NO4 — CID 78371999

IUPAC7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(NC2CCC3C(=O)C(c4ccc(OC)cc4)=COC3C2)cc1
InChIInChI=1S/C23H25NO4/c1-26-18-8-3-15(4-9-18)21-14-28-22-13-17(7-12-20(22)23(21)25)24-16-5-10-19(27-2)11-6-16/h3-6,8-11,14,17,20,22,24H,7,12-13H2,1-2H3
InChIKeyNOEAGDRWOHHLII-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.29
Rot. Bonds5

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

7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (PubChem CID 78371999) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.

Molecular Properties

Compound Name7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
PubChem CID78371999
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
SMILESCOc1ccc(NC2CCC3C(=O)C(c4ccc(OC)cc4)=COC3C2)cc1
InChIInChI=1S/C23H25NO4/c1-26-18-8-3-15(4-9-18)21-14-28-22-13-17(7-12-20(22)23(21)25)24-16-5-10-19(27-2)11-6-16/h3-6,8-11,14,17,20,22,24H,7,12-13H2,1-2H3
InChIKeyNOEAGDRWOHHLII-UHFFFAOYSA-N
XLogP4.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The IUPAC name of 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one (CID 78371999) is 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one.
What is the SMILES notation for 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The canonical SMILES for 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is COc1ccc(NC2CCC3C(=O)C(c4ccc(OC)cc4)=COC3C2)cc1.
What is the InChIKey of 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
The InChIKey is NOEAGDRWOHHLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-26-18-8-3-15(4-9-18)21-14-28-22-13-17(7-12-20(22)23(21)25)24-16-5-10-19(27-2)11-6-16/h3-6,8-11,14,17,20,22,24H,7,12-13H2,1-2H3.
What are the key properties of 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one?
7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one has a molecular weight of 379.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one is sourced from PubChem (CID 78371999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).