2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide

C24H28N2O5 — CID 46637659

IUPAC2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
SMILESCCOc1ccc(C2CCCN2C(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)cc1
InChIInChI=1S/C24H28N2O5/c1-3-30-19-10-8-18(9-11-19)20-5-4-14-26(20)24(28)13-7-17-6-12-21(22(15-17)29-2)31-16-23(25)27/h6-13,15,20H,3-5,14,16H2,1-2H3,(H2,25,27)/b13-7+
InChIKeyMWQZTCVMPRNEKK-NTUHNPAUSA-N
MW424.50 g/mol
LogP3.33
Rot. Bonds9

About 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide

2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide (PubChem CID 46637659) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
PubChem CID46637659
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
SMILESCCOc1ccc(C2CCCN2C(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)cc1
InChIInChI=1S/C24H28N2O5/c1-3-30-19-10-8-18(9-11-19)20-5-4-14-26(20)24(28)13-7-17-6-12-21(22(15-17)29-2)31-16-23(25)27/h6-13,15,20H,3-5,14,16H2,1-2H3,(H2,25,27)/b13-7+
InChIKeyMWQZTCVMPRNEKK-NTUHNPAUSA-N
XLogP3.33
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55439810
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 134040270
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894
(E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 46637641
2-(4-acetyl-2-methoxyphenoxy)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 42907649
3-(2,5-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 134047616
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
2-[3-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]acetamide
CID 134048762
2-[4-[(E)-3-oxo-3-[(2R)-2-propan-2-ylpyrrolidin-1-yl]prop-1-enyl]phenoxy]acetamide
CID 95585648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide (CID 46637659) is 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide is CCOc1ccc(C2CCCN2C(=O)/C=C/c2ccc(OCC(N)=O)c(OC)c2)cc1.
What is the InChIKey of 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide?
The InChIKey is MWQZTCVMPRNEKK-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-30-19-10-8-18(9-11-19)20-5-4-14-26(20)24(28)13-7-17-6-12-21(22(15-17)29-2)31-16-23(25)27/h6-13,15,20H,3-5,14,16H2,1-2H3,(H2,25,27)/b13-7+.
What are the key properties of 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide?
2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide has a molecular weight of 424.50 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 46637659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).