2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide

C28H26ClNO6 — CID 21001436

IUPAC2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OCC(=O)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C28H26ClNO6/c1-16-12-23-20(14-21(16)29)26(32)28(27(36-23)19-10-11-22(33-3)24(13-19)34-4)35-15-25(31)30-17(2)18-8-6-5-7-9-18/h5-14,17H,15H2,1-4H3,(H,30,31)
InChIKeyWQBHYWZLIIKAGN-UHFFFAOYSA-N
MW507.97 g/mol
LogP5.70
Rot. Bonds8

About 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide

2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide (PubChem CID 21001436) has the molecular formula C28H26ClNO6 and a molecular weight of 507.97 g/mol. Its IUPAC name is 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide
PubChem CID21001436
Molecular FormulaC28H26ClNO6
Molecular Weight507.97 g/mol
Exact Mass507.14
IUPAC Name2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide
SMILESCOc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OCC(=O)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C28H26ClNO6/c1-16-12-23-20(14-21(16)29)26(32)28(27(36-23)19-10-11-22(33-3)24(13-19)34-4)35-15-25(31)30-17(2)18-8-6-5-7-9-18/h5-14,17H,15H2,1-4H3,(H,30,31)
InChIKeyWQBHYWZLIIKAGN-UHFFFAOYSA-N
XLogP5.70
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-3-(2-phenylethoxy)chromen-4-one
CID 21001406
2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2-chlorophenyl)propanamide
CID 21001457
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(2,4-dimethoxyphenyl)acetamide
CID 21000993
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 20999920
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 20999891
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 21001603
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20999901
[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 21001601
[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl] 3,4-dimethoxybenzoate
CID 21001526
N-(3-acetylphenyl)-2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21000991
2-(2,6-dimethoxy-4-methylphenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7695512

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide (CID 21001436) is 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide is COc1ccc(-c2oc3cc(C)c(Cl)cc3c(=O)c2OCC(=O)NC(C)c2ccccc2)cc1OC.
What is the InChIKey of 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide?
The InChIKey is WQBHYWZLIIKAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO6/c1-16-12-23-20(14-21(16)29)26(32)28(27(36-23)19-10-11-22(33-3)24(13-19)34-4)35-15-25(31)30-17(2)18-8-6-5-7-9-18/h5-14,17H,15H2,1-4H3,(H,30,31).
What are the key properties of 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide?
2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide has a molecular weight of 507.97 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(3,4-dimethoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 21001436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).