(E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one

C26H34O4 — CID 67778896

IUPAC(E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCCCc1c(OC(C)(C)C)cc(/C=C/C(=O)c2ccc(O)cc2)cc1OC(C)(C)C
InChIInChI=1S/C26H34O4/c1-8-9-21-23(29-25(2,3)4)16-18(17-24(21)30-26(5,6)7)10-15-22(28)19-11-13-20(27)14-12-19/h10-17,27H,8-9H2,1-7H3/b15-10+
InChIKeyQDERXCVELTYZIZ-XNTDXEJSSA-N
MW410.55 g/mol
LogP6.60
Rot. Bonds7

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

(E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 67778896) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID67778896
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCCCc1c(OC(C)(C)C)cc(/C=C/C(=O)c2ccc(O)cc2)cc1OC(C)(C)C
InChIInChI=1S/C26H34O4/c1-8-9-21-23(29-25(2,3)4)16-18(17-24(21)30-26(5,6)7)10-15-22(28)19-11-13-20(27)14-12-19/h10-17,27H,8-9H2,1-7H3/b15-10+
InChIKeyQDERXCVELTYZIZ-XNTDXEJSSA-N
XLogP6.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54312481
3-[2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54089027
(E)-3-(4-hydroxy-2-methoxy-3,5-dipropylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178979
1-(4-hydroxyphenyl)-3-[5-methyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-en-1-one
CID 54522447
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
N-ethyl-2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 7946232
3-[2-tert-butyl-3,5-bis[(2-methylpropan-2-yl)oxy]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54426492
3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 67803495
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556
(E)-3-[2,4-bis[(2-methylpropan-2-yl)oxy]-5-propylphenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18179043
(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 48922678

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 67778896) is (E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is CCCc1c(OC(C)(C)C)cc(/C=C/C(=O)c2ccc(O)cc2)cc1OC(C)(C)C.
What is the InChIKey of (E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is QDERXCVELTYZIZ-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H34O4/c1-8-9-21-23(29-25(2,3)4)16-18(17-24(21)30-26(5,6)7)10-15-22(28)19-11-13-20(27)14-12-19/h10-17,27H,8-9H2,1-7H3/b15-10+.
What are the key properties of (E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 410.55 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-bis[(2-methylpropan-2-yl)oxy]-4-propylphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 67778896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).