2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one

C27H33NO5 — CID 135144046

IUPAC2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCCCN4CCCCC4)c(C)c3)oc2c1
InChIInChI=1S/C27H33NO5/c1-18-13-20(14-19(2)27(18)32-12-8-11-28-9-6-5-7-10-28)23-17-22(29)26-24(31-4)15-21(30-3)16-25(26)33-23/h13-17H,5-12H2,1-4H3
InChIKeyKZWVYDORAJHBJN-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.35
Rot. Bonds8

About 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one

2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one (PubChem CID 135144046) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
PubChem CID135144046
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCCCN4CCCCC4)c(C)c3)oc2c1
InChIInChI=1S/C27H33NO5/c1-18-13-20(14-19(2)27(18)32-12-8-11-28-9-6-5-7-10-28)23-17-22(29)26-24(31-4)15-21(30-3)16-25(26)33-23/h13-17H,5-12H2,1-4H3
InChIKeyKZWVYDORAJHBJN-UHFFFAOYSA-N
XLogP5.35
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
CID 142378937
2-[4-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one
CID 135126546
5-methoxy-2-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-4-one
CID 147416054
2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one
CID 46912518
2-[4-[(2R)-2-hydroxypentoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one
CID 159111191
2-[4-[(2R)-3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one;2-[3,5-dimethyl-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]-5,7-dimethoxychromen-4-one
CID 159039677
5,7-dimethoxy-2-(4-methylphenyl)chromen-4-one
CID 11623517
2-[4-[3-(dimethylamino)propoxy]phenyl]-5,7-dimethoxychromen-4-one
CID 90681219
7-ethoxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 72703441
2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
CID 127036654
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one
CID 57398925

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one (CID 135144046) is 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCCCN4CCCCC4)c(C)c3)oc2c1.
What is the InChIKey of 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one?
The InChIKey is KZWVYDORAJHBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-18-13-20(14-19(2)27(18)32-12-8-11-28-9-6-5-7-10-28)23-17-22(29)26-24(31-4)15-21(30-3)16-25(26)33-23/h13-17H,5-12H2,1-4H3.
What are the key properties of 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one?
2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one has a molecular weight of 451.56 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(3-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 135144046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).