2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone

C24H29NO5 — CID 17429655

IUPAC2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C2CCCCCN2C(=O)COc2ccc(C(C)=O)cc2OC)cc1
InChIInChI=1S/C24H29NO5/c1-17(26)19-10-13-22(23(15-19)29-3)30-16-24(27)25-14-6-4-5-7-21(25)18-8-11-20(28-2)12-9-18/h8-13,15,21H,4-7,14,16H2,1-3H3
InChIKeyIAOLLDNFRJERQL-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.43
Rot. Bonds7

About 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone

2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone (PubChem CID 17429655) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
PubChem CID17429655
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C2CCCCCN2C(=O)COc2ccc(C(C)=O)cc2OC)cc1
InChIInChI=1S/C24H29NO5/c1-17(26)19-10-13-22(23(15-19)29-3)30-16-24(27)25-14-6-4-5-7-21(25)18-8-11-20(28-2)12-9-18/h8-13,15,21H,4-7,14,16H2,1-3H3
InChIKeyIAOLLDNFRJERQL-UHFFFAOYSA-N
XLogP4.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907649
2-(4-acetylphenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25490827
2-(2,4-dimethylphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42919830
2-(2,4-dibromophenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 26700361
2-(2,4-dichlorophenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 26663387
2-(2,4-dichlorophenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907672
2-(2-methoxyphenoxy)-1-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 124843390
[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796792
(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766788
4-chloro-2-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzamide
CID 86863283
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone (CID 17429655) is 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone is COc1ccc(C2CCCCCN2C(=O)COc2ccc(C(C)=O)cc2OC)cc1.
What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
The InChIKey is IAOLLDNFRJERQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-17(26)19-10-13-22(23(15-19)29-3)30-16-24(27)25-14-6-4-5-7-21(25)18-8-11-20(28-2)12-9-18/h8-13,15,21H,4-7,14,16H2,1-3H3.
What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone?
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone has a molecular weight of 411.50 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 17429655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).