1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene

C18H19NO5 — CID 69347899

IUPAC1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene
SMILESC/C=C(\COc1cccc([N+](=O)[O-])c1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H19NO5/c1-4-13(14-8-17(22-2)11-18(9-14)23-3)12-24-16-7-5-6-15(10-16)19(20)21/h4-11H,12H2,1-3H3/b13-4+
InChIKeyNVUGFHYXKMBXNK-YIXHJXPBSA-N
MW329.35 g/mol
LogP4.09
Rot. Bonds7

About 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene

1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene (PubChem CID 69347899) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene
PubChem CID69347899
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene
SMILESC/C=C(\COc1cccc([N+](=O)[O-])c1)c1cc(OC)cc(OC)c1
InChIInChI=1S/C18H19NO5/c1-4-13(14-8-17(22-2)11-18(9-14)23-3)12-24-16-7-5-6-15(10-16)19(20)21/h4-11H,12H2,1-3H3/b13-4+
InChIKeyNVUGFHYXKMBXNK-YIXHJXPBSA-N
XLogP4.09
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
2-(3-methoxyphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19208624
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenoxy)acetamide
CID 43500706

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene?
The IUPAC name of 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene (CID 69347899) is 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene.
What is the SMILES notation for 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene?
The canonical SMILES for 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene is C/C=C(\COc1cccc([N+](=O)[O-])c1)c1cc(OC)cc(OC)c1.
What is the InChIKey of 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene?
The InChIKey is NVUGFHYXKMBXNK-YIXHJXPBSA-N. The full InChI is InChI=1S/C18H19NO5/c1-4-13(14-8-17(22-2)11-18(9-14)23-3)12-24-16-7-5-6-15(10-16)19(20)21/h4-11H,12H2,1-3H3/b13-4+.
What are the key properties of 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene?
1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene has a molecular weight of 329.35 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene is sourced from PubChem (CID 69347899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).