(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate

C15H16ClNO3 — CID 139199692

IUPAC(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate
SMILESCOc1ccc(/C=C/C(=O)c2cc[nH+]cc2)cc1.O.[Cl-]
InChIInChI=1S/C15H13NO2.ClH.H2O/c1-18-14-5-2-12(3-6-14)4-7-15(17)13-8-10-16-11-9-13;;/h2-11H,1H3;1H;1H2/b7-4+;;
InChIKeyCBUHHDGLAUGLIL-RDRKJGRWSA-N
MW293.75 g/mol
LogP-1.42
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate

(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate (PubChem CID 139199692) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate
PubChem CID139199692
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate
SMILESCOc1ccc(/C=C/C(=O)c2cc[nH+]cc2)cc1.O.[Cl-]
InChIInChI=1S/C15H13NO2.ClH.H2O/c1-18-14-5-2-12(3-6-14)4-7-15(17)13-8-10-16-11-9-13;;/h2-11H,1H3;1H;1H2/b7-4+;;
InChIKeyCBUHHDGLAUGLIL-RDRKJGRWSA-N
XLogP-1.42
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 7808888
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
(E)-3-(4-methoxyphenyl)-1-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-pyridinyl]prop-2-en-1-one
CID 10453539
(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 6000631
(E)-1-[4-(diethylamino)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 21324463
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate (CID 139199692) is (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate is COc1ccc(/C=C/C(=O)c2cc[nH+]cc2)cc1.O.[Cl-].
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate?
The InChIKey is CBUHHDGLAUGLIL-RDRKJGRWSA-N. The full InChI is InChI=1S/C15H13NO2.ClH.H2O/c1-18-14-5-2-12(3-6-14)4-7-15(17)13-8-10-16-11-9-13;;/h2-11H,1H3;1H;1H2/b7-4+;;.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate?
(E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate has a molecular weight of 293.75 g/mol, XLogP of -1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-pyridin-1-ium-4-ylprop-2-en-1-one;chloride;hydrate is sourced from PubChem (CID 139199692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).