2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol

C16H15NO5 — CID 118720095

IUPAC2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol
SMILESCOc1cc(/C=C/c2cc([N+](=O)[O-])ccc2O)cc(OC)c1
InChIInChI=1S/C16H15NO5/c1-21-14-7-11(8-15(10-14)22-2)3-4-12-9-13(17(19)20)5-6-16(12)18/h3-10,18H,1-2H3/b4-3+
InChIKeyXNJOFVCCJSMNSI-ONEGZZNKSA-N
MW301.30 g/mol
LogP3.49
Rot. Bonds5

About 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol

2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol (PubChem CID 118720095) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol
PubChem CID118720095
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol
SMILESCOc1cc(/C=C/c2cc([N+](=O)[O-])ccc2O)cc(OC)c1
InChIInChI=1S/C16H15NO5/c1-21-14-7-11(8-15(10-14)22-2)3-4-12-9-13(17(19)20)5-6-16(12)18/h3-10,18H,1-2H3/b4-3+
InChIKeyXNJOFVCCJSMNSI-ONEGZZNKSA-N
XLogP3.49
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(2-hydroxy-5-nitrophenyl)prop-2-en-1-one
CID 151360261
1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
4-nitro-2-[(Z)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenol
CID 177457171
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
2-[(2,4-dimethoxyphenyl)iminomethyl]-4-nitrophenol
CID 135595595
2-[(4-methoxy-2-nitrophenyl)iminomethyl]-4-nitrophenol
CID 4595228
2-(3-bromoprop-1-enyl)-4-nitrophenol
CID 169475913
3-[(E)-2-(2-hydroxyphenyl)ethenyl]-5-methoxyphenol
CID 102318988
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
ethane;2-methoxy-4-nitrophenol
CID 91188946

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol (CID 118720095) is 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol is COc1cc(/C=C/c2cc([N+](=O)[O-])ccc2O)cc(OC)c1.
What is the InChIKey of 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol?
The InChIKey is XNJOFVCCJSMNSI-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H15NO5/c1-21-14-7-11(8-15(10-14)22-2)3-4-12-9-13(17(19)20)5-6-16(12)18/h3-10,18H,1-2H3/b4-3+.
What are the key properties of 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol?
2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol has a molecular weight of 301.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-4-nitrophenol is sourced from PubChem (CID 118720095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).