1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene

C17H17NO4 — CID 100966430

IUPAC1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
SMILESO=[N+]([O-])c1ccc(OC/C=C/COCc2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c19-18(20)16-8-10-17(11-9-16)22-13-5-4-12-21-14-15-6-2-1-3-7-15/h1-11H,12-14H2/b5-4+
InChIKeyGQZRWRSDAHDIFZ-SNAWJCMRSA-N
MW299.33 g/mol
LogP3.75
Rot. Bonds8

About 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene

1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene (PubChem CID 100966430) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene.

Molecular Properties

Compound Name1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
PubChem CID100966430
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
SMILESO=[N+]([O-])c1ccc(OC/C=C/COCc2ccccc2)cc1
InChIInChI=1S/C17H17NO4/c19-18(20)16-8-10-17(11-9-16)22-13-5-4-12-21-14-15-6-2-1-3-7-15/h1-11H,12-14H2/b5-4+
InChIKeyGQZRWRSDAHDIFZ-SNAWJCMRSA-N
XLogP3.75
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]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

1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
1-nitro-4-[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 10858524
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
5-phenylmethoxypent-3-enal
CID 54324259
4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379163
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
1-[4-[(4-nitrophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126218574
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene?
The IUPAC name of 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene (CID 100966430) is 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene.
What is the SMILES notation for 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene?
The canonical SMILES for 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene is O=[N+]([O-])c1ccc(OC/C=C/COCc2ccccc2)cc1.
What is the InChIKey of 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene?
The InChIKey is GQZRWRSDAHDIFZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H17NO4/c19-18(20)16-8-10-17(11-9-16)22-13-5-4-12-21-14-15-6-2-1-3-7-15/h1-11H,12-14H2/b5-4+.
What are the key properties of 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene?
1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene has a molecular weight of 299.33 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene is sourced from PubChem (CID 100966430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).