(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide

C22H24ClNO4 — CID 8858106

IUPAC(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=C/C(=O)c2cccc(Cl)c2)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C22H24ClNO4/c1-5-27-21-13-16(9-11-19(25)17-7-6-8-18(23)14-17)10-12-20(21)28-15(2)22(26)24(3)4/h6-15H,5H2,1-4H3/b11-9+/t15-/m0/s1
InChIKeyQYVILOHJWCVMLU-GDXASINISA-N
MW401.89 g/mol
LogP4.49
Rot. Bonds8

About (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide

(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide (PubChem CID 8858106) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
PubChem CID8858106
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
SMILESCCOc1cc(/C=C/C(=O)c2cccc(Cl)c2)ccc1O[C@@H](C)C(=O)N(C)C
InChIInChI=1S/C22H24ClNO4/c1-5-27-21-13-16(9-11-19(25)17-7-6-8-18(23)14-17)10-12-20(21)28-15(2)22(26)24(3)4/h6-15H,5H2,1-4H3/b11-9+/t15-/m0/s1
InChIKeyQYVILOHJWCVMLU-GDXASINISA-N
XLogP4.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.49
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

2-[4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17410688
(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide
CID 9448352
(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
2-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17456708
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
N-[3-[(E)-3-[3-ethoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]phenyl]acetamide
CID 8858895
2-[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 17486533
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 82185436
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 82185610
(E)-3-(3-ethoxy-4-propoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448246
(E)-2-cyano-3-[4-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-ethoxyphenyl]prop-2-enamide
CID 7911553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
The IUPAC name of (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide (CID 8858106) is (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
The canonical SMILES for (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide is CCOc1cc(/C=C/C(=O)c2cccc(Cl)c2)ccc1O[C@@H](C)C(=O)N(C)C.
What is the InChIKey of (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
The InChIKey is QYVILOHJWCVMLU-GDXASINISA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-5-27-21-13-16(9-11-19(25)17-7-6-8-18(23)14-17)10-12-20(21)28-15(2)22(26)24(3)4/h6-15H,5H2,1-4H3/b11-9+/t15-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide?
(2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide has a molecular weight of 401.89 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-3-(3-chlorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 8858106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).