(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide

C23H27NO4 — CID 9448352

IUPAC(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=C/C(=O)c2ccccc2C)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C23H27NO4/c1-6-27-22-15-18(11-13-20(25)19-10-8-7-9-16(19)2)12-14-21(22)28-17(3)23(26)24(4)5/h7-15,17H,6H2,1-5H3/b13-11+/t17-/m0/s1
InChIKeyBOFCUELNVNUMQG-HVJHFUJKSA-N
MW381.47 g/mol
LogP4.15
Rot. Bonds8

About (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide

(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide (PubChem CID 9448352) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide
PubChem CID9448352
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=C/C(=O)c2ccccc2C)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C23H27NO4/c1-6-27-22-15-18(11-13-20(25)19-10-8-7-9-16(19)2)12-14-21(22)28-17(3)23(26)24(4)5/h7-15,17H,6H2,1-5H3/b13-11+/t17-/m0/s1
InChIKeyBOFCUELNVNUMQG-HVJHFUJKSA-N
XLogP4.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(E)-3-(2,5-dimethylthiophen-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9448494
(2S)-2-[4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9034079
(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 8858106
2-[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17410688
(E)-2-cyano-3-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]-N-(2-methylphenyl)prop-2-enamide
CID 7911766
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9448544
2-[2-ethoxy-4-[(Z)-[1-(2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 55433950
(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911553
N-[(Z)-[4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9359495
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 138655988
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 82185610
(2R)-2-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9069238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide (CID 9448352) is (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide is CCOc1cc(/C=C/C(=O)c2ccccc2C)ccc1O[C@@H](C)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide?
The InChIKey is BOFCUELNVNUMQG-HVJHFUJKSA-N. The full InChI is InChI=1S/C23H27NO4/c1-6-27-22-15-18(11-13-20(25)19-10-8-7-9-16(19)2)12-14-21(22)28-17(3)23(26)24(4)5/h7-15,17H,6H2,1-5H3/b13-11+/t17-/m0/s1.
What are the key properties of (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide?
(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide has a molecular weight of 381.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 9448352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).