3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one

C20H20ClNO3 — CID 5345034

IUPAC3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12
InChIInChI=1S/C20H20ClNO3/c1-3-22(4-2)11-16-18(23)10-9-15-19(24)17(12-25-20(15)16)13-5-7-14(21)8-6-13/h5-10,12,23H,3-4,11H2,1-2H3
InChIKeyIRHGBZGOHWRMDW-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.66
Rot. Bonds5

About 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one

3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one (PubChem CID 5345034) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one
PubChem CID5345034
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one
SMILESCCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12
InChIInChI=1S/C20H20ClNO3/c1-3-22(4-2)11-16-18(23)10-9-15-19(24)17(12-25-20(15)16)13-5-7-14(21)8-6-13/h5-10,12,23H,3-4,11H2,1-2H3
InChIKeyIRHGBZGOHWRMDW-UHFFFAOYSA-N
XLogP4.66
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one (CID 5345034) is 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one is CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12.
What is the InChIKey of 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one?
The InChIKey is IRHGBZGOHWRMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-3-22(4-2)11-16-18(23)10-9-15-19(24)17(12-25-20(15)16)13-5-7-14(21)8-6-13/h5-10,12,23H,3-4,11H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one?
3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one has a molecular weight of 357.84 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-(diethylaminomethyl)-7-hydroxychromen-4-one is sourced from PubChem (CID 5345034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).