4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one

C27H29NO4 — CID 60575718

IUPAC4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCCC1c1cccc2ccccc12
InChIInChI=1S/C27H29NO4/c1-19(29)21-14-15-25(26(18-21)31-2)32-17-7-13-27(30)28-16-6-12-24(28)23-11-5-9-20-8-3-4-10-22(20)23/h3-5,8-11,14-15,18,24H,6-7,12-13,16-17H2,1-2H3
InChIKeyQYWTXNDULZRHBR-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.57
Rot. Bonds8

About 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one

4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one (PubChem CID 60575718) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one
PubChem CID60575718
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)N1CCCC1c1cccc2ccccc12
InChIInChI=1S/C27H29NO4/c1-19(29)21-14-15-25(26(18-21)31-2)32-17-7-13-27(30)28-16-6-12-24(28)23-11-5-9-20-8-3-4-10-22(20)23/h3-5,8-11,14-15,18,24H,6-7,12-13,16-17H2,1-2H3
InChIKeyQYWTXNDULZRHBR-UHFFFAOYSA-N
XLogP5.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidine-2-carboxylic acid
CID 119175739
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907649
2-(5-acetyl-2-methoxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 42932877
N-[1-[4-(4-acetyl-2-methoxyphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 46491795
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 17429655
4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119485550
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 60521078
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 94627664
(4-butoxy-3-methoxyphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766788

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one (CID 60575718) is 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one is COc1cc(C(C)=O)ccc1OCCCC(=O)N1CCCC1c1cccc2ccccc12.
What is the InChIKey of 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one?
The InChIKey is QYWTXNDULZRHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-19(29)21-14-15-25(26(18-21)31-2)32-17-7-13-27(30)28-16-6-12-24(28)23-11-5-9-20-8-3-4-10-22(20)23/h3-5,8-11,14-15,18,24H,6-7,12-13,16-17H2,1-2H3.
What are the key properties of 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one?
4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one has a molecular weight of 431.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methoxyphenoxy)-1-(2-naphthalen-1-ylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 60575718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).