8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one

C26H33NO5 — CID 24868134

IUPAC8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one
SMILESCCN(CC)CCC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(C)cc(=O)oc12
InChIInChI=1S/C26H33NO5/c1-7-27(8-2)14-13-20(18-9-11-19(29-4)12-10-18)25-22(31-6)16-21(30-5)24-17(3)15-23(28)32-26(24)25/h9-12,15-16,20H,7-8,13-14H2,1-6H3
InChIKeyNKXJKTCWCFCMOZ-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.99
Rot. Bonds10

About 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one

8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one (PubChem CID 24868134) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one
PubChem CID24868134
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one
SMILESCCN(CC)CCC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(C)cc(=O)oc12
InChIInChI=1S/C26H33NO5/c1-7-27(8-2)14-13-20(18-9-11-19(29-4)12-10-18)25-22(31-6)16-21(30-5)24-17(3)15-23(28)32-26(24)25/h9-12,15-16,20H,7-8,13-14H2,1-6H3
InChIKeyNKXJKTCWCFCMOZ-UHFFFAOYSA-N
XLogP4.99
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one?
The IUPAC name of 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one (CID 24868134) is 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one.
What is the SMILES notation for 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one?
The canonical SMILES for 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one is CCN(CC)CCC(c1ccc(OC)cc1)c1c(OC)cc(OC)c2c(C)cc(=O)oc12.
What is the InChIKey of 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one?
The InChIKey is NKXJKTCWCFCMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-7-27(8-2)14-13-20(18-9-11-19(29-4)12-10-18)25-22(31-6)16-21(30-5)24-17(3)15-23(28)32-26(24)25/h9-12,15-16,20H,7-8,13-14H2,1-6H3.
What are the key properties of 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one?
8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one has a molecular weight of 439.55 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(diethylamino)-1-(4-methoxyphenyl)propyl]-5,7-dimethoxy-4-methylchromen-2-one is sourced from PubChem (CID 24868134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).