1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone

C24H28BrNO7 — CID 3697779

IUPAC1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCOC(COc3c(C(C)=O)ccc(OC)c3OC)C2)cc1Br
InChIInChI=1S/C24H28BrNO7/c1-15(27)18-6-8-21(30-3)24(31-4)23(18)33-14-17-13-26(9-10-32-17)22(28)12-16-5-7-20(29-2)19(25)11-16/h5-8,11,17H,9-10,12-14H2,1-4H3
InChIKeyZZDFCWJWUVWKRS-UHFFFAOYSA-N
MW522.39 g/mol
LogP3.53
Rot. Bonds9

About 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone

1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 3697779) has the molecular formula C24H28BrNO7 and a molecular weight of 522.39 g/mol. Its IUPAC name is 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID3697779
Molecular FormulaC24H28BrNO7
Molecular Weight522.39 g/mol
Exact Mass521.10
IUPAC Name1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCOC(COc3c(C(C)=O)ccc(OC)c3OC)C2)cc1Br
InChIInChI=1S/C24H28BrNO7/c1-15(27)18-6-8-21(30-3)24(31-4)23(18)33-14-17-13-26(9-10-32-17)22(28)12-16-5-7-20(29-2)19(25)11-16/h5-8,11,17H,9-10,12-14H2,1-4H3
InChIKeyZZDFCWJWUVWKRS-UHFFFAOYSA-N
XLogP3.53
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one
CID 4685886
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone
CID 3778258
1-[2-[(2-methoxyphenoxy)methyl]morpholin-4-yl]-2-(2,3,4-trimethoxyphenyl)ethanone
CID 46100107
[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate
CID 3859572
1-[3,4-dimethoxy-2-[[4-(5-methoxy-1-benzofuran-2-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3773726
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81196735
1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46100350
methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 74226792
2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]-N-(2-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 3783712
1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 6413219
(Z)-N-[2-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 74227353
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylethanone
CID 3854939

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone (CID 3697779) is 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCOC(COc3c(C(C)=O)ccc(OC)c3OC)C2)cc1Br.
What is the InChIKey of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is ZZDFCWJWUVWKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO7/c1-15(27)18-6-8-21(30-3)24(31-4)23(18)33-14-17-13-26(9-10-32-17)22(28)12-16-5-7-20(29-2)19(25)11-16/h5-8,11,17H,9-10,12-14H2,1-4H3.
What are the key properties of 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone?
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 522.39 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 3697779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).