6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one

C26H23ClO5 — CID 21001406

IUPAC6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OCCc2ccccc2)cc1OC
InChIInChI=1S/C26H23ClO5/c1-16-13-22-19(15-20(16)27)24(28)26(31-12-11-17-7-5-4-6-8-17)25(32-22)18-9-10-21(29-2)23(14-18)30-3/h4-10,13-15H,11-12H2,1-3H3
InChIKeyUQSNGNYLBIMQQA-UHFFFAOYSA-N
MW450.92 g/mol
LogP6.06
Rot. Bonds7

About 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one

6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one (PubChem CID 21001406) has the molecular formula C26H23ClO5 and a molecular weight of 450.92 g/mol. Its IUPAC name is 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one.

Molecular Properties

Compound Name6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one
PubChem CID21001406
Molecular FormulaC26H23ClO5
Molecular Weight450.92 g/mol
Exact Mass450.12
IUPAC Name6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OCCc2ccccc2)cc1OC
InChIInChI=1S/C26H23ClO5/c1-16-13-22-19(15-20(16)27)24(28)26(31-12-11-17-7-5-4-6-8-17)25(32-22)18-9-10-21(29-2)23(14-18)30-3/h4-10,13-15H,11-12H2,1-3H3
InChIKeyUQSNGNYLBIMQQA-UHFFFAOYSA-N
XLogP6.06
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[(2,6-dichlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-7-methylchromen-4-one
CID 21001413
3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999859
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2-phenylethoxy)chromen-4-one
CID 59838501
2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide
CID 21001436
3-[(4-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)-6,7-dimethylchromen-4-one
CID 20999860
2-(3,4-dimethoxyphenyl)-3-[2-(3,5-dimethylphenoxy)ethoxy]-6,7-dimethylchromen-4-one
CID 20999846
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 21001601
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 21001603
2-(3,4-dimethoxyphenyl)-6,7-dimethyl-3-(2-oxopropoxy)chromen-4-one
CID 7742836
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-3-[(4-chlorophenyl)methoxy]-7-methyl-2-phenylchromen-4-one
CID 7747603

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one?
The IUPAC name of 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one (CID 21001406) is 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one.
What is the SMILES notation for 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one?
The canonical SMILES for 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one is COc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OCCc2ccccc2)cc1OC.
What is the InChIKey of 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one?
The InChIKey is UQSNGNYLBIMQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClO5/c1-16-13-22-19(15-20(16)27)24(28)26(31-12-11-17-7-5-4-6-8-17)25(32-22)18-9-10-21(29-2)23(14-18)30-3/h4-10,13-15H,11-12H2,1-3H3.
What are the key properties of 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one?
6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one has a molecular weight of 450.92 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one is sourced from PubChem (CID 21001406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).