(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

C26H34O4 — CID 67778591

IUPAC(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C)cc2OC(C)(C)C)cc1
InChIInChI=1S/C26H34O4/c1-9-28-21-13-10-19(11-14-21)22(27)15-12-20-16-18(2)23(29-25(3,4)5)17-24(20)30-26(6,7)8/h10-17H,9H2,1-8H3/b15-12+
InChIKeyGXNMKGYDXFRYGU-NTCAYCPXSA-N
MW410.55 g/mol
LogP6.64
Rot. Bonds7

About (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one

(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (PubChem CID 67778591) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
PubChem CID67778591
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
SMILESCCOc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C)cc2OC(C)(C)C)cc1
InChIInChI=1S/C26H34O4/c1-9-28-21-13-10-19(11-14-21)22(27)15-12-20-16-18(2)23(29-25(3,4)5)17-24(20)30-26(6,7)8/h10-17H,9H2,1-8H3/b15-12+
InChIKeyGXNMKGYDXFRYGU-NTCAYCPXSA-N
XLogP6.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one with MolForge

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Related Compounds

1-(4-hydroxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54522447
3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54462184
3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54038781
(E)-3-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778408
3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 67803495
[4-[3-(5-methyl-2,4-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 54111163
3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54217160
3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54089027
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxymethoxy)-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178551
3-(2,5-difluorophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75890602
3-[2,4-di(propan-2-yloxy)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54513163
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one (CID 67778591) is (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is CCOc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C)cc2OC(C)(C)C)cc1.
What is the InChIKey of (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?
The InChIKey is GXNMKGYDXFRYGU-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H34O4/c1-9-28-21-13-10-19(11-14-21)22(27)15-12-20-16-18(2)23(29-25(3,4)5)17-24(20)30-26(6,7)8/h10-17H,9H2,1-8H3/b15-12+.
What are the key properties of (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one?
(E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one has a molecular weight of 410.55 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-ethoxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 67778591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).