3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide

C16H16INO2 — CID 45048309

IUPAC3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide
SMILESCOc1ccc(C=CC(=O)c2ccc[n+](C)c2)cc1.[I-]
InChIInChI=1S/C16H16NO2.HI/c1-17-11-3-4-14(12-17)16(18)10-7-13-5-8-15(19-2)9-6-13;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyIRCHNZVSSBTVQO-UHFFFAOYSA-M
MW381.21 g/mol
LogP-0.58
Rot. Bonds4

About 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide

3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide (PubChem CID 45048309) has the molecular formula C16H16INO2 and a molecular weight of 381.21 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide
PubChem CID45048309
Molecular FormulaC16H16INO2
Molecular Weight381.21 g/mol
Exact Mass381.02
IUPAC Name3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide
SMILESCOc1ccc(C=CC(=O)c2ccc[n+](C)c2)cc1.[I-]
InChIInChI=1S/C16H16NO2.HI/c1-17-11-3-4-14(12-17)16(18)10-7-13-5-8-15(19-2)9-6-13;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyIRCHNZVSSBTVQO-UHFFFAOYSA-M
XLogP-0.58
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 123840314
(E)-3-(4-methoxyphenyl)-1-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
CID 10453539
(2E,4E)-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 10539553
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 6000631
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide?
The IUPAC name of 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide (CID 45048309) is 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide is COc1ccc(C=CC(=O)c2ccc[n+](C)c2)cc1.[I-].
What is the InChIKey of 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide?
The InChIKey is IRCHNZVSSBTVQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16NO2.HI/c1-17-11-3-4-14(12-17)16(18)10-7-13-5-8-15(19-2)9-6-13;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide?
3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide has a molecular weight of 381.21 g/mol, XLogP of -0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide is sourced from PubChem (CID 45048309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).