2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide

C21H19BrN2O4 — CID 10503390

IUPAC2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
SMILESCOc1cc(/C=C/c2cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc2)ccc1O.[Br-]
InChIInChI=1S/C21H18N2O4.BrH/c1-27-21-14-17(6-9-20(21)24)3-2-16-10-12-22(13-11-16)15-18-4-7-19(8-5-18)23(25)26;/h2-14H,15H2,1H3;1H
InChIKeyHUJIYFUNAXBZHE-UHFFFAOYSA-N
MW443.30 g/mol
LogP0.82
Rot. Bonds6

About 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide

2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide (PubChem CID 10503390) has the molecular formula C21H19BrN2O4 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide.

Molecular Properties

Compound Name2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
PubChem CID10503390
Molecular FormulaC21H19BrN2O4
Molecular Weight443.30 g/mol
Exact Mass442.05
IUPAC Name2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide
SMILESCOc1cc(/C=C/c2cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc2)ccc1O.[Br-]
InChIInChI=1S/C21H18N2O4.BrH/c1-27-21-14-17(6-9-20(21)24)3-2-16-10-12-22(13-11-16)15-18-4-7-19(8-5-18)23(25)26;/h2-14H,15H2,1H3;1H
InChIKeyHUJIYFUNAXBZHE-UHFFFAOYSA-N
XLogP0.82
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19566784
1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]heptane-3,5-dione
CID 175924458
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
[2-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenyl] dimethyl phosphate
CID 68977103
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
2-methoxy-4-[[1-(4-nitrophenyl)ethylamino]methyl]phenol
CID 139637273
[2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-4-nitrophenyl] trifluoromethanesulfonate
CID 166173134
diethyl 2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67918858

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
The IUPAC name of 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide (CID 10503390) is 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide.
What is the SMILES notation for 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
The canonical SMILES for 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide is COc1cc(/C=C/c2cc[n+](Cc3ccc([N+](=O)[O-])cc3)cc2)ccc1O.[Br-].
What is the InChIKey of 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
The InChIKey is HUJIYFUNAXBZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4.BrH/c1-27-21-14-17(6-9-20(21)24)3-2-16-10-12-22(13-11-16)15-18-4-7-19(8-5-18)23(25)26;/h2-14H,15H2,1H3;1H.
What are the key properties of 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide?
2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide has a molecular weight of 443.30 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-2-[1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-yl]ethenyl]phenol bromide is sourced from PubChem (CID 10503390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).