2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one

C21H23NO6 — CID 127028060

IUPAC2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(NCCc3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/C21H23NO6/c1-24-14-10-18(27-4)21-15(23)12-20(28-19(21)11-14)22-8-7-13-5-6-16(25-2)17(9-13)26-3/h5-6,9-12,22H,7-8H2,1-4H3
InChIKeyXIMPKBGBRDGPHU-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.48
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one

2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one (PubChem CID 127028060) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one
PubChem CID127028060
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one
SMILESCOc1cc(OC)c2c(=O)cc(NCCc3ccc(OC)c(OC)c3)oc2c1
InChIInChI=1S/C21H23NO6/c1-24-14-10-18(27-4)21-15(23)12-20(28-19(21)11-14)22-8-7-13-5-6-16(25-2)17(9-13)26-3/h5-6,9-12,22H,7-8H2,1-4H3
InChIKeyXIMPKBGBRDGPHU-UHFFFAOYSA-N
XLogP3.48
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one (CID 127028060) is 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one is COc1cc(OC)c2c(=O)cc(NCCc3ccc(OC)c(OC)c3)oc2c1.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one?
The InChIKey is XIMPKBGBRDGPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-24-14-10-18(27-4)21-15(23)12-20(28-19(21)11-14)22-8-7-13-5-6-16(25-2)17(9-13)26-3/h5-6,9-12,22H,7-8H2,1-4H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one?
2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one has a molecular weight of 385.42 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethylamino]-5,7-dimethoxychromen-4-one is sourced from PubChem (CID 127028060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).