1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene

C15H21NO4 — CID 115347776

IUPAC1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene
SMILESCCCOc1cc(/C=C(/C(C)C)[N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H21NO4/c1-5-8-20-15-10-12(6-7-14(15)19-4)9-13(11(2)3)16(17)18/h6-7,9-11H,5,8H2,1-4H3/b13-9-
InChIKeyOSFUJFUEANBWCO-LCYFTJDESA-N
MW279.34 g/mol
LogP3.76
Rot. Bonds7

About 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene

1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene (PubChem CID 115347776) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene.

Molecular Properties

Compound Name1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene
PubChem CID115347776
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene
SMILESCCCOc1cc(/C=C(/C(C)C)[N+](=O)[O-])ccc1OC
InChIInChI=1S/C15H21NO4/c1-5-8-20-15-10-12(6-7-14(15)19-4)9-13(11(2)3)16(17)18/h6-7,9-11H,5,8H2,1-4H3/b13-9-
InChIKeyOSFUJFUEANBWCO-LCYFTJDESA-N
XLogP3.76
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.76
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'}

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Related Compounds

4-[2-(chloromethyl)-3-methylbut-1-enyl]-1-methoxy-2-propoxybenzene
CID 79334021
2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal
CID 79335181
2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347703
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
(Z)-4-(4-methoxy-3-propoxyphenyl)-N,3-dimethylbut-3-en-2-amine
CID 103093109
2-[(3-methoxy-4-propoxyphenyl)methylidene]-N,3-dimethylbutan-1-amine
CID 79339418
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335246
2-methoxy-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 114938188
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
2-[(4-methoxy-3-propoxyphenyl)methylidene]butan-1-ol
CID 79334289
4-(2,2-dibromoethenyl)-2-methoxy-1-propoxybenzene
CID 22970780

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene?
The IUPAC name of 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene (CID 115347776) is 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene.
What is the SMILES notation for 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene?
The canonical SMILES for 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene is CCCOc1cc(/C=C(/C(C)C)[N+](=O)[O-])ccc1OC.
What is the InChIKey of 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene?
The InChIKey is OSFUJFUEANBWCO-LCYFTJDESA-N. The full InChI is InChI=1S/C15H21NO4/c1-5-8-20-15-10-12(6-7-14(15)19-4)9-13(11(2)3)16(17)18/h6-7,9-11H,5,8H2,1-4H3/b13-9-.
What are the key properties of 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene?
1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene has a molecular weight of 279.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]-2-propoxybenzene is sourced from PubChem (CID 115347776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).