(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

C26H32O4 — CID 18178864

IUPAC(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(C(=O)/C=C/c2c(OCCCC)cccc2OCCCC)cc1
InChIInChI=1S/C26H32O4/c1-4-7-19-29-25-10-9-11-26(30-20-8-5-2)23(25)16-17-24(27)21-12-14-22(15-13-21)28-18-6-3/h6,9-17H,3-5,7-8,18-20H2,1-2H3/b17-16+
InChIKeyANCFIBVEWWYPSP-WUKNDPDISA-N
MW408.54 g/mol
LogP6.51
Rot. Bonds14

About (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one

(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 18178864) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
PubChem CID18178864
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1ccc(C(=O)/C=C/c2c(OCCCC)cccc2OCCCC)cc1
InChIInChI=1S/C26H32O4/c1-4-7-19-29-25-10-9-11-26(30-20-8-5-2)23(25)16-17-24(27)21-12-14-22(15-13-21)28-18-6-3/h6,9-17H,3-5,7-8,18-20H2,1-2H3/b17-16+
InChIKeyANCFIBVEWWYPSP-WUKNDPDISA-N
XLogP6.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-dimethoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 10615963
(E)-1-(4-pentoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 6056566
[4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178046
3-(2-methyl-3,4-dipropoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54350459
(E)-3-(2,6-diethoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one
CID 70015039
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
CID 18178519
3-(2,6-diethoxyphenyl)-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828238
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
3-(2,4-dimethoxy-5-propylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 54402984
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
2-butyl-1-phenyl-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
CID 142717062

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one (CID 18178864) is (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1ccc(C(=O)/C=C/c2c(OCCCC)cccc2OCCCC)cc1.
What is the InChIKey of (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
The InChIKey is ANCFIBVEWWYPSP-WUKNDPDISA-N. The full InChI is InChI=1S/C26H32O4/c1-4-7-19-29-25-10-9-11-26(30-20-8-5-2)23(25)16-17-24(27)21-12-14-22(15-13-21)28-18-6-3/h6,9-17H,3-5,7-8,18-20H2,1-2H3/b17-16+.
What are the key properties of (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one?
(E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 408.54 g/mol, XLogP of 6.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dibutoxyphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 18178864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).