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

C26H32N2O5 — CID 142378937

IUPAC2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCCCN4CCNCC4)c(C)c3)oc2c1
InChIInChI=1S/C26H32N2O5/c1-17-12-19(13-18(2)26(17)32-11-5-8-28-9-6-27-7-10-28)22-16-21(29)25-23(31-4)14-20(30-3)15-24(25)33-22/h12-16,27H,5-11H2,1-4H3
InChIKeyHTYUOGULFXPUGO-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.77
Rot. Bonds8

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

2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one (PubChem CID 142378937) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
PubChem CID142378937
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCCCN4CCNCC4)c(C)c3)oc2c1
InChIInChI=1S/C26H32N2O5/c1-17-12-19(13-18(2)26(17)32-11-5-8-28-9-6-27-7-10-28)22-16-21(29)25-23(31-4)14-20(30-3)15-24(25)33-22/h12-16,27H,5-11H2,1-4H3
InChIKeyHTYUOGULFXPUGO-UHFFFAOYSA-N
XLogP3.77
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-piperidin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one
CID 135144046
2-[4-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one
CID 135126546
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-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one
CID 46912518
1-[3-(4-chloro-2,6-dimethylphenoxy)propyl]piperazine
CID 2195012
5-methoxy-2-[4-(3-piperidin-1-ylpropoxy)phenyl]chromen-4-one
CID 147416054
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)-5,7-dimethoxychromen-4-one
CID 158796402
5,7-dimethoxy-2-(1H-pyrazol-5-yl)chromen-4-one
CID 54102075

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one (CID 142378937) is 2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCCCN4CCNCC4)c(C)c3)oc2c1.
What is the InChIKey of 2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one?
The InChIKey is HTYUOGULFXPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17-12-19(13-18(2)26(17)32-11-5-8-28-9-6-27-7-10-28)22-16-21(29)25-23(31-4)14-20(30-3)15-24(25)33-22/h12-16,27H,5-11H2,1-4H3.
What are the key properties of 2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one?
2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one has a molecular weight of 452.55 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(3-piperazin-1-ylpropoxy)phenyl]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 142378937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).