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

C32H43NO5 — CID 16746298

IUPAC5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIInChI=1S/C32H43NO5/c1-6-7-8-11-24-19-29(34)38-32-30(24)27(36-4)20-28(37-5)31(32)26(23-12-14-25(35-3)15-13-23)16-18-33-17-9-10-22(2)21-33/h12-15,19-20,22,26H,6-11,16-18,21H2,1-5H3
InChIKeyMJJIHQACZGUMQB-UHFFFAOYSA-N
MW521.70 g/mol
LogP6.81
Rot. Bonds12

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

5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one (PubChem CID 16746298) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one.

Molecular Properties

Compound Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one
PubChem CID16746298
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Name5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one
SMILESCCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(OC)cc3)c(OC)cc(OC)c12
InChIInChI=1S/C32H43NO5/c1-6-7-8-11-24-19-29(34)38-32-30(24)27(36-4)20-28(37-5)31(32)26(23-12-14-25(35-3)15-13-23)16-18-33-17-9-10-22(2)21-33/h12-15,19-20,22,26H,6-11,16-18,21H2,1-5H3
InChIKeyMJJIHQACZGUMQB-UHFFFAOYSA-N
XLogP6.81
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylchromen-2-one?
The IUPAC name of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one (CID 16746298) is 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one.
What is the SMILES notation for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one?
The canonical SMILES for 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one is CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(OC)cc3)c(OC)cc(OC)c12.
What is the InChIKey of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one?
The InChIKey is MJJIHQACZGUMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-6-7-8-11-24-19-29(34)38-32-30(24)27(36-4)20-28(37-5)31(32)26(23-12-14-25(35-3)15-13-23)16-18-33-17-9-10-22(2)21-33/h12-15,19-20,22,26H,6-11,16-18,21H2,1-5H3.
What are the key properties of 5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one?
5,7-dimethoxy-8-[1-(4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)propyl]-4-pentylchromen-2-one has a molecular weight of 521.70 g/mol, XLogP of 6.81, 12 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-pentylchromen-2-one is sourced from PubChem (CID 16746298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).