2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide

C27H27NO5 — CID 19560745

IUPAC2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C/C(=O)c2cccc(OC)c2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H27NO5/c1-4-32-26-16-20(10-14-24(29)21-6-5-7-23(17-21)31-3)11-15-25(26)33-18-27(30)28-22-12-8-19(2)9-13-22/h5-17H,4,18H2,1-3H3,(H,28,30)/b14-10+
InChIKeyKRECHWVJICGHKV-GXDHUFHOSA-N
MW445.52 g/mol
LogP5.32
Rot. Bonds10

About 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 19560745) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID19560745
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C/C(=O)c2cccc(OC)c2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H27NO5/c1-4-32-26-16-20(10-14-24(29)21-6-5-7-23(17-21)31-3)11-15-25(26)33-18-27(30)28-22-12-8-19(2)9-13-22/h5-17H,4,18H2,1-3H3,(H,28,30)/b14-10+
InChIKeyKRECHWVJICGHKV-GXDHUFHOSA-N
XLogP5.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.32
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

2-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 19542758
2-[2-ethoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567092
2-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19540809
2-[4-[(E)-3-(2,5-dimethylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19567233
2-[3-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448840
2-[2-ethoxy-4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 19562910
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865
2-[4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 19556804
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
2-[2-methoxy-4-[(E)-3-oxo-3-(4-piperidin-1-ylphenyl)prop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19560966
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 5124063
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654147

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 19560745) is 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C/C(=O)c2cccc(OC)c2)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is KRECHWVJICGHKV-GXDHUFHOSA-N. The full InChI is InChI=1S/C27H27NO5/c1-4-32-26-16-20(10-14-24(29)21-6-5-7-23(17-21)31-3)11-15-25(26)33-18-27(30)28-22-12-8-19(2)9-13-22/h5-17H,4,18H2,1-3H3,(H,28,30)/b14-10+.
What are the key properties of 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 445.52 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 19560745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).