6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one

C17H11Cl3O2 — CID 91543983

IUPAC6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C17H11Cl3O2/c1-9-11-7-10(18)5-6-16(11)22-17(21)12(9)8-13-14(19)3-2-4-15(13)20/h2-7H,8H2,1H3
InChIKeyHSDCBRPUFDKFFU-UHFFFAOYSA-N
MW353.63 g/mol
LogP5.65
Rot. Bonds2

About 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one

6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one (PubChem CID 91543983) has the molecular formula C17H11Cl3O2 and a molecular weight of 353.63 g/mol. Its IUPAC name is 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
PubChem CID91543983
Molecular FormulaC17H11Cl3O2
Molecular Weight353.63 g/mol
Exact Mass351.98
IUPAC Name6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)c(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C17H11Cl3O2/c1-9-11-7-10(18)5-6-16(11)22-17(21)12(9)8-13-14(19)3-2-4-15(13)20/h2-7H,8H2,1H3
InChIKeyHSDCBRPUFDKFFU-UHFFFAOYSA-N
XLogP5.65
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.63
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one with MolForge

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

Launch Full Analysis

Related Compounds

6-chloro-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylchromen-2-one
CID 174695864
3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
CID 123996361
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
3-[(3-aminophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123603807
[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate
CID 87870898
3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methylchromen-2-one
CID 123939894
9-chloro-2-methylbenzo[c]chromen-6-one
CID 10490538
6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one
CID 54678507
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
2-[3-[(3-aminophenyl)methyl]-6-chloro-2-oxochromen-4-yl]-N,N-dimethylacetamide
CID 123879794
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
CID 123261355

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one (CID 91543983) is 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one is Cc1c(Cc2c(Cl)cccc2Cl)c(=O)oc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one?
The InChIKey is HSDCBRPUFDKFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3O2/c1-9-11-7-10(18)5-6-16(11)22-17(21)12(9)8-13-14(19)3-2-4-15(13)20/h2-7H,8H2,1H3.
What are the key properties of 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one?
6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one has a molecular weight of 353.63 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2,6-dichlorophenyl)methyl]-4-methylchromen-2-one is sourced from PubChem (CID 91543983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).