(E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one

C27H38NO2+ — CID 71593780

IUPAC(E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCC[n+]1cccc(/C=C/C(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C27H38NO2/c1-3-4-5-6-7-8-9-10-11-12-20-28-21-14-15-24(23-28)18-19-27(29)25-16-13-17-26(22-25)30-2/h13-19,21-23H,3-12,20H2,1-2H3/q+1/b19-18+
InChIKeyIFKDFJYSRSNVKV-VHEBQXMUSA-N
MW408.61 g/mol
LogP6.80
Rot. Bonds15

About (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 71593780) has the molecular formula C27H38NO2+ and a molecular weight of 408.61 g/mol. Its IUPAC name is (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID71593780
Molecular FormulaC27H38NO2+
Molecular Weight408.61 g/mol
Exact Mass408.29
IUPAC Name(E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCC[n+]1cccc(/C=C/C(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C27H38NO2/c1-3-4-5-6-7-8-9-10-11-12-20-28-21-14-15-24(23-28)18-19-27(29)25-16-13-17-26(22-25)30-2/h13-19,21-23H,3-12,20H2,1-2H3/q+1/b19-18+
InChIKeyIFKDFJYSRSNVKV-VHEBQXMUSA-N
XLogP6.80
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-hexadecylpyridin-1-ium-4-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one bromide
CID 10885942
(E)-3-(1-decylpyridin-1-ium-3-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 23627045
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
[3-[(E)-3-(4-octadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132575794
[3-[(E)-3-(4-hexadecoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-hexadecoxyphenyl)prop-2-enoate
CID 132573563
(E)-3-(1-decylpyridin-1-ium-4-yl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 71593856
(E)-1-(3-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 75359449
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one (CID 71593780) is (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCC[n+]1cccc(/C=C/C(=O)c2cccc(OC)c2)c1.
What is the InChIKey of (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is IFKDFJYSRSNVKV-VHEBQXMUSA-N. The full InChI is InChI=1S/C27H38NO2/c1-3-4-5-6-7-8-9-10-11-12-20-28-21-14-15-24(23-28)18-19-27(29)25-16-13-17-26(22-25)30-2/h13-19,21-23H,3-12,20H2,1-2H3/q+1/b19-18+.
What are the key properties of (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 408.61 g/mol, XLogP of 6.80, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-dodecylpyridin-1-ium-3-yl)-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71593780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).