6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one

C25H19Cl3O5 — CID 21001413

IUPAC6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OCc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C25H19Cl3O5/c1-13-9-21-15(11-19(13)28)23(29)25(32-12-16-17(26)5-4-6-18(16)27)24(33-21)14-7-8-20(30-2)22(10-14)31-3/h4-11H,12H2,1-3H3
InChIKeyGOUNGAOYKGYUIL-UHFFFAOYSA-N
MW505.78 g/mol
LogP7.32
Rot. Bonds6

About 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one

6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one (PubChem CID 21001413) has the molecular formula C25H19Cl3O5 and a molecular weight of 505.78 g/mol. Its IUPAC name is 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one.

Molecular Properties

Compound Name6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one
PubChem CID21001413
Molecular FormulaC25H19Cl3O5
Molecular Weight505.78 g/mol
Exact Mass504.03
IUPAC Name6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OCc2c(Cl)cccc2Cl)cc1OC
InChIInChI=1S/C25H19Cl3O5/c1-13-9-21-15(11-19(13)28)23(29)25(32-12-16-17(26)5-4-6-18(16)27)24(33-21)14-7-8-20(30-2)22(10-14)31-3/h4-11H,12H2,1-3H3
InChIKeyGOUNGAOYKGYUIL-UHFFFAOYSA-N
XLogP7.32
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.78
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one
CID 21001406
3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999859
3-[(4-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999860
6-chloro-3-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2-phenylchromen-4-one
CID 21001040
2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide
CID 21001436
6-chloro-2-(4-methoxyphenyl)-7-methyl-3-(naphthalen-1-ylmethoxy)chromen-4-one
CID 21001350
6-chloro-3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 21000612
2-(3,4-dimethoxyphenyl)-6,7-dimethyl-3-(2-oxopropoxy)chromen-4-one
CID 7742836
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 21001601
2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide
CID 21001457
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 21001603

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one?
The IUPAC name of 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one (CID 21001413) is 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one.
What is the SMILES notation for 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one?
The canonical SMILES for 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one is COc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OCc2c(Cl)cccc2Cl)cc1OC.
What is the InChIKey of 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one?
The InChIKey is GOUNGAOYKGYUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3O5/c1-13-9-21-15(11-19(13)28)23(29)25(32-12-16-17(26)5-4-6-18(16)27)24(33-21)14-7-8-20(30-2)22(10-14)31-3/h4-11H,12H2,1-3H3.
What are the key properties of 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one?
6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one has a molecular weight of 505.78 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one is sourced from PubChem (CID 21001413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).