2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene

C20H17NO4 — CID 11290586

IUPAC2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene
SMILESCOc1cc(/C=C/c2ccc3ccccc3c2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C20H17NO4/c1-24-19-13-15(12-18(21(22)23)20(19)25-2)8-7-14-9-10-16-5-3-4-6-17(16)11-14/h3-13H,1-2H3/b8-7+
InChIKeyHMBHLSFDCBXYET-BQYQJAHWSA-N
MW335.36 g/mol
LogP4.94
Rot. Bonds5

About 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene

2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene (PubChem CID 11290586) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene
PubChem CID11290586
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene
SMILESCOc1cc(/C=C/c2ccc3ccccc3c2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C20H17NO4/c1-24-19-13-15(12-18(21(22)23)20(19)25-2)8-7-14-9-10-16-5-3-4-6-17(16)11-14/h3-13H,1-2H3/b8-7+
InChIKeyHMBHLSFDCBXYET-BQYQJAHWSA-N
XLogP4.94
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-(3,4-Dimethoxy-5-nitro-phenyl)-vinyl]-naphthalene
CID 11151810
2,3-dimethoxy-5-[(Z)-2-naphthalen-2-ylethenyl]aniline
CID 11174230
2,3-dimethoxy-5-[(E)-2-naphthalen-2-ylethenyl]aniline
CID 11301193
[4-(3-Amino-4,5-dimethoxyphenyl)-6,7-diethoxy-3-(hydroxymethyl)naphthalen-2-yl]methanol;hydrochloride
CID 45261098
2-Methoxy-4-{[methyl(1-naphthylmethyl)amino]methyl}-6-nitrophenol
CID 1375723
(Z)-2-(4,5-Dimethoxy-2-nitro-phenyl)-3-naphthalen-1-yl-acrylonitrile
CID 1897695
2-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]naphthalene
CID 11381187
2-[(Z)-2-(4-methoxy-3,5-dinitrophenyl)ethenyl]naphthalene
CID 11210278
2-[(E)-2-(4-methoxy-3,5-dinitrophenyl)ethenyl]naphthalene
CID 11245030
1,2-dimethoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-3-nitrobenzene
CID 11717446
2-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]naphthalene
CID 11771165
4-[4-(4-Hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol
CID 118737870

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene?
The IUPAC name of 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene (CID 11290586) is 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene.
What is the SMILES notation for 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene?
The canonical SMILES for 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene is COc1cc(/C=C/c2ccc3ccccc3c2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene?
The InChIKey is HMBHLSFDCBXYET-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H17NO4/c1-24-19-13-15(12-18(21(22)23)20(19)25-2)8-7-14-9-10-16-5-3-4-6-17(16)11-14/h3-13H,1-2H3/b8-7+.
What are the key properties of 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene?
2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene has a molecular weight of 335.36 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene is sourced from PubChem (CID 11290586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).