ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene

C20H29NO3 — CID 143166569

IUPACethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene
SMILESC=C/C=C(OC/C=C/c1ccccc1)\C(=C/C)[N+](=O)[O-].CC.CC
InChIInChI=1S/C16H17NO3.2C2H6/c1-3-9-16(15(4-2)17(18)19)20-13-8-12-14-10-6-5-7-11-14;2*1-2/h3-12H,1,13H2,2H3;2*1-2H3/b12-8+,15-4+,16-9+;;
InChIKeyHORIBVOXAIGRES-UXBJQORISA-N
MW331.46 g/mol
LogP6.02
Rot. Bonds7

About ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene

ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene (PubChem CID 143166569) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene.

Molecular Properties

Compound Nameethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene
PubChem CID143166569
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nameethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene
SMILESC=C/C=C(OC/C=C/c1ccccc1)\C(=C/C)[N+](=O)[O-].CC.CC
InChIInChI=1S/C16H17NO3.2C2H6/c1-3-9-16(15(4-2)17(18)19)20-13-8-12-14-10-6-5-7-11-14;2*1-2/h3-12H,1,13H2,2H3;2*1-2H3/b12-8+,15-4+,16-9+;;
InChIKeyHORIBVOXAIGRES-UXBJQORISA-N
XLogP6.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene?
The IUPAC name of ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene (CID 143166569) is ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene.
What is the SMILES notation for ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene?
The canonical SMILES for ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene is C=C/C=C(OC/C=C/c1ccccc1)\C(=C/C)[N+](=O)[O-].CC.CC.
What is the InChIKey of ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene?
The InChIKey is HORIBVOXAIGRES-UXBJQORISA-N. The full InChI is InChI=1S/C16H17NO3.2C2H6/c1-3-9-16(15(4-2)17(18)19)20-13-8-12-14-10-6-5-7-11-14;2*1-2/h3-12H,1,13H2,2H3;2*1-2H3/b12-8+,15-4+,16-9+;;.
What are the key properties of ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene?
ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene has a molecular weight of 331.46 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-3-[(3E,5E)-5-nitrohepta-1,3,5-trien-4-yl]oxyprop-1-enyl]benzene is sourced from PubChem (CID 143166569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).