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

C28H35NO5 — CID 16746403

IUPAC5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one
SMILESCOc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc1
InChIInChI=1S/C28H35NO5/c1-18-7-6-13-29(17-18)14-12-22(20-8-10-21(31-3)11-9-20)27-24(33-5)16-23(32-4)26-19(2)15-25(30)34-28(26)27/h8-11,15-16,18,22H,6-7,12-14,17H2,1-5H3
InChIKeyYCEJCHONGICRJP-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.38
Rot. Bonds8

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

5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one (PubChem CID 16746403) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one
PubChem CID16746403
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one
SMILESCOc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc1
InChIInChI=1S/C28H35NO5/c1-18-7-6-13-29(17-18)14-12-22(20-8-10-21(31-3)11-9-20)27-24(33-5)16-23(32-4)26-19(2)15-25(30)34-28(26)27/h8-11,15-16,18,22H,6-7,12-14,17H2,1-5H3
InChIKeyYCEJCHONGICRJP-UHFFFAOYSA-N
XLogP5.38
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.38
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 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one?
The IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one (CID 16746403) is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one?
The canonical SMILES for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one is COc1ccc(C(CCN2CCCC(C)C2)c2c(OC)cc(OC)c3c(C)cc(=O)oc23)cc1.
What is the InChIKey of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one?
The InChIKey is YCEJCHONGICRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-18-7-6-13-29(17-18)14-12-22(20-8-10-21(31-3)11-9-20)27-24(33-5)16-23(32-4)26-19(2)15-25(30)34-28(26)27/h8-11,15-16,18,22H,6-7,12-14,17H2,1-5H3.
What are the key properties of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one?
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one has a molecular weight of 465.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-methylchromen-2-one is sourced from PubChem (CID 16746403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).