2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide

C23H27NO4 — CID 9448544

IUPAC2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/C(=O)c2cc(C)ccc2C)ccc1OCC(=O)N(C)C
InChIInChI=1S/C23H27NO4/c1-6-27-22-14-18(10-12-21(22)28-15-23(26)24(4)5)9-11-20(25)19-13-16(2)7-8-17(19)3/h7-14H,6,15H2,1-5H3/b11-9+
InChIKeySQXNOOICDWKCLJ-PKNBQFBNSA-N
MW381.47 g/mol
LogP4.07
Rot. Bonds8

About 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide

2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 9448544) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
PubChem CID9448544
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/C(=O)c2cc(C)ccc2C)ccc1OCC(=O)N(C)C
InChIInChI=1S/C23H27NO4/c1-6-27-22-14-18(10-12-21(22)28-15-23(26)24(4)5)9-11-20(25)19-13-16(2)7-8-17(19)3/h7-14H,6,15H2,1-5H3/b11-9+
InChIKeySQXNOOICDWKCLJ-PKNBQFBNSA-N
XLogP4.07
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 ≤ 54.07
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-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946158
2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8832416
2-[4-[(E)-3-(2,6-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8853745
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 9448545
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 4875194
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
(2S)-2-[2-ethoxy-4-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenoxy]-N,N-dimethylpropanamide
CID 9448352
(E)-1-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 39381963
N-ethyl-2-[2-methoxy-4-[(E)-3-(2-methoxy-5-methylphenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 9040246
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide (CID 9448544) is 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=C/C(=O)c2cc(C)ccc2C)ccc1OCC(=O)N(C)C.
What is the InChIKey of 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The InChIKey is SQXNOOICDWKCLJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H27NO4/c1-6-27-22-14-18(10-12-21(22)28-15-23(26)24(4)5)9-11-20(25)19-13-16(2)7-8-17(19)3/h7-14H,6,15H2,1-5H3/b11-9+.
What are the key properties of 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 381.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 9448544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).