3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one

C18H16ClNO3 — CID 5345014

IUPAC3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one
SMILESCN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12
InChIInChI=1S/C18H16ClNO3/c1-20(2)9-14-16(21)8-7-13-17(22)15(10-23-18(13)14)11-3-5-12(19)6-4-11/h3-8,10,21H,9H2,1-2H3
InChIKeyLLOZTZGFSFSCOS-UHFFFAOYSA-N
MW329.78 g/mol
LogP3.88
Rot. Bonds3

About 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one

3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one (PubChem CID 5345014) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one
PubChem CID5345014
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one
SMILESCN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12
InChIInChI=1S/C18H16ClNO3/c1-20(2)9-14-16(21)8-7-13-17(22)15(10-23-18(13)14)11-3-5-12(19)6-4-11/h3-8,10,21H,9H2,1-2H3
InChIKeyLLOZTZGFSFSCOS-UHFFFAOYSA-N
XLogP3.88
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one?
The IUPAC name of 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one (CID 5345014) is 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one is CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3)coc12.
What is the InChIKey of 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one?
The InChIKey is LLOZTZGFSFSCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-20(2)9-14-16(21)8-7-13-17(22)15(10-23-18(13)14)11-3-5-12(19)6-4-11/h3-8,10,21H,9H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one?
3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one has a molecular weight of 329.78 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one is sourced from PubChem (CID 5345014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).