2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide

C26H31NO6 — CID 27113250

IUPAC2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide
SMILESCCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C26H31NO6/c1-6-30-24-13-19(7-10-21(28)20-9-12-23-25(14-20)33-16-32-23)8-11-22(24)31-15-26(29)27(17(2)3)18(4)5/h7-14,17-18H,6,15-16H2,1-5H3/b10-7+
InChIKeyNGGANMPWYOPWTH-JXMROGBWSA-N
MW453.54 g/mol
LogP4.73
Rot. Bonds10

About 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide

2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide (PubChem CID 27113250) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide
PubChem CID27113250
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide
SMILESCCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C26H31NO6/c1-6-30-24-13-19(7-10-21(28)20-9-12-23-25(14-20)33-16-32-23)8-11-22(24)31-15-26(29)27(17(2)3)18(4)5/h7-14,17-18H,6,15-16H2,1-5H3/b10-7+
InChIKeyNGGANMPWYOPWTH-JXMROGBWSA-N
XLogP4.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.73
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

3-(3,4-diethoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 75920052
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 4875194
2-[4-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 19556804
N'-[(E)-3-(3,4-diethoxyphenyl)prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400156
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxy-3-propoxyphenyl)prop-2-en-1-one
CID 6212890
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3552589
2-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 3876210

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide (CID 27113250) is 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide is CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)N(C(C)C)C(C)C.
What is the InChIKey of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide?
The InChIKey is NGGANMPWYOPWTH-JXMROGBWSA-N. The full InChI is InChI=1S/C26H31NO6/c1-6-30-24-13-19(7-10-21(28)20-9-12-23-25(14-20)33-16-32-23)8-11-22(24)31-15-26(29)27(17(2)3)18(4)5/h7-14,17-18H,6,15-16H2,1-5H3/b10-7+.
What are the key properties of 2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide?
2-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide has a molecular weight of 453.54 g/mol, XLogP of 4.73, 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-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 27113250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).