4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene

C18H19NO5 — CID 69347901

IUPAC4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene
SMILESCOc1cc(CC=Cc2ccc(OC)c([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C18H19NO5/c1-22-15-9-14(10-16(12-15)23-2)6-4-5-13-7-8-18(24-3)17(11-13)19(20)21/h4-5,7-12H,6H2,1-3H3
InChIKeyJEWVRRURYLOPCR-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.88
Rot. Bonds7

About 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene

4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene (PubChem CID 69347901) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene
PubChem CID69347901
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene
SMILESCOc1cc(CC=Cc2ccc(OC)c([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C18H19NO5/c1-22-15-9-14(10-16(12-15)23-2)6-4-5-13-7-8-18(24-3)17(11-13)19(20)21/h4-5,7-12H,6H2,1-3H3
InChIKeyJEWVRRURYLOPCR-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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

4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
2-[3-methoxy-5-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 25050822
4-methoxy-3-nitrobenzaldehyde
CID 700608
(E)-2-(4-methoxy-3-nitrophenyl)-N-[(E)-2-(4-methoxy-3-nitrophenyl)ethenyl]sulfonylethenesulfonamide
CID 57480489
1-methoxy-4-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]-2-nitrobenzene
CID 54578536
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043
1,2-dimethoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]benzene
CID 46231236
1-(4-methoxy-3-nitrophenyl)-N-[4-[4-[(4-methoxy-3-nitrophenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3951900
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
N,N-diethyl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-enamide
CID 78015760

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene?
The IUPAC name of 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene (CID 69347901) is 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene.
What is the SMILES notation for 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene?
The canonical SMILES for 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene is COc1cc(CC=Cc2ccc(OC)c([N+](=O)[O-])c2)cc(OC)c1.
What is the InChIKey of 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene?
The InChIKey is JEWVRRURYLOPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-22-15-9-14(10-16(12-15)23-2)6-4-5-13-7-8-18(24-3)17(11-13)19(20)21/h4-5,7-12H,6H2,1-3H3.
What are the key properties of 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene?
4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene has a molecular weight of 329.35 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethoxyphenyl)prop-1-enyl]-1-methoxy-2-nitrobenzene is sourced from PubChem (CID 69347901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).