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

C23H27NO6 — CID 7946158

IUPAC2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/C(=O)c2ccc(OC)cc2OC)ccc1OCC(=O)N(C)C
InChIInChI=1S/C23H27NO6/c1-6-29-22-13-16(8-12-20(22)30-15-23(26)24(2)3)7-11-19(25)18-10-9-17(27-4)14-21(18)28-5/h7-14H,6,15H2,1-5H3/b11-7+
InChIKeyJDUGQSQPEPVIKU-YRNVUSSQSA-N
MW413.47 g/mol
LogP3.47
Rot. Bonds10

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

2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 7946158) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
PubChem CID7946158
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/C(=O)c2ccc(OC)cc2OC)ccc1OCC(=O)N(C)C
InChIInChI=1S/C23H27NO6/c1-6-29-22-13-16(8-12-20(22)30-15-23(26)24(2)3)7-11-19(25)18-10-9-17(27-4)14-21(18)28-5/h7-14H,6,15H2,1-5H3/b11-7+
InChIKeyJDUGQSQPEPVIKU-YRNVUSSQSA-N
XLogP3.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 8832808
(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
2-[4-[(E)-3-(2,5-dimethylphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 9448544
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
2-[4-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8832416
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 46216664
2-[4-[(E)-3-(2,6-difluorophenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 8853745
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 8832803
(E)-3-[4-(diethylamino)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 7594013
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
2-[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 7947909

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide (CID 7946158) is 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2OC)ccc1OCC(=O)N(C)C.
What is the InChIKey of 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
The InChIKey is JDUGQSQPEPVIKU-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H27NO6/c1-6-29-22-13-16(8-12-20(22)30-15-23(26)24(2)3)7-11-19(25)18-10-9-17(27-4)14-21(18)28-5/h7-14H,6,15H2,1-5H3/b11-7+.
What are the key properties of 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide?
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 413.47 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 7946158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).