1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene

C20H21NO6 — CID 87641751

IUPAC1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene
SMILESCOCOc1ccc(/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1OCOC
InChIInChI=1S/C20H21NO6/c1-24-14-26-19-12-9-17(13-20(19)27-15-25-2)6-4-3-5-16-7-10-18(11-8-16)21(22)23/h3-13H,14-15H2,1-2H3/b5-3+,6-4+
InChIKeyKLLMIIUNNRLFEJ-GGWOSOGESA-N
MW371.39 g/mol
LogP4.29
Rot. Bonds10

About 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene

1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene (PubChem CID 87641751) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene
PubChem CID87641751
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene
SMILESCOCOc1ccc(/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1OCOC
InChIInChI=1S/C20H21NO6/c1-24-14-26-19-12-9-17(13-20(19)27-15-25-2)6-4-3-5-16-7-10-18(11-8-16)21(22)23/h3-13H,14-15H2,1-2H3/b5-3+,6-4+
InChIKeyKLLMIIUNNRLFEJ-GGWOSOGESA-N
XLogP4.29
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
2-[2-(2-hydroxyethoxy)-4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]ethanol
CID 101005092
methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
CID 91216222
1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 68978844
1-methoxy-2-(methoxymethoxy)-4-[(E)-2-[4-[(E)-2-[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]benzene
CID 11730255
1,2-bis(methoxymethoxy)-4-[(E)-prop-1-enyl]benzene
CID 58923294
4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzenesulfonamide
CID 68976551
1,2,3,4,5-pentabromo-6-[[4-[(E)-2-(4-nitrophenyl)ethenyl]-2-[(2,3,4,5,6-pentabromophenyl)methoxy]phenoxy]methyl]benzene
CID 102193174
2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene
CID 68976094
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene?
The IUPAC name of 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene (CID 87641751) is 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene.
What is the SMILES notation for 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene?
The canonical SMILES for 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene is COCOc1ccc(/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1OCOC.
What is the InChIKey of 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene?
The InChIKey is KLLMIIUNNRLFEJ-GGWOSOGESA-N. The full InChI is InChI=1S/C20H21NO6/c1-24-14-26-19-12-9-17(13-20(19)27-15-25-2)6-4-3-5-16-7-10-18(11-8-16)21(22)23/h3-13H,14-15H2,1-2H3/b5-3+,6-4+.
What are the key properties of 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene?
1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene has a molecular weight of 371.39 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene is sourced from PubChem (CID 87641751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).