ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene

C20H33NO4 — CID 142087895

IUPACethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene
SMILESC=C/C(=C\C=C(/C)Oc1ccc(OC)cc1)[N+](=O)[O-].CC.CC.CC
InChIInChI=1S/C14H15NO4.3C2H6/c1-4-12(15(16)17)6-5-11(2)19-14-9-7-13(18-3)8-10-14;3*1-2/h4-10H,1H2,2-3H3;3*1-2H3/b11-5+,12-6+;;;
InChIKeyHYPSFBYKSPCPRF-YHXBVUKASA-N
MW351.49 g/mol
LogP6.40
Rot. Bonds6

About ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene

ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene (PubChem CID 142087895) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene.

Molecular Properties

Compound Nameethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene
PubChem CID142087895
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nameethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene
SMILESC=C/C(=C\C=C(/C)Oc1ccc(OC)cc1)[N+](=O)[O-].CC.CC.CC
InChIInChI=1S/C14H15NO4.3C2H6/c1-4-12(15(16)17)6-5-11(2)19-14-9-7-13(18-3)8-10-14;3*1-2/h4-10H,1H2,2-3H3;3*1-2H3/b11-5+,12-6+;;;
InChIKeyHYPSFBYKSPCPRF-YHXBVUKASA-N
XLogP6.40
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene?
The IUPAC name of ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene (CID 142087895) is ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene.
What is the SMILES notation for ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene?
The canonical SMILES for ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene is C=C/C(=C\C=C(/C)Oc1ccc(OC)cc1)[N+](=O)[O-].CC.CC.CC.
What is the InChIKey of ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene?
The InChIKey is HYPSFBYKSPCPRF-YHXBVUKASA-N. The full InChI is InChI=1S/C14H15NO4.3C2H6/c1-4-12(15(16)17)6-5-11(2)19-14-9-7-13(18-3)8-10-14;3*1-2/h4-10H,1H2,2-3H3;3*1-2H3/b11-5+,12-6+;;;.
What are the key properties of ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene?
ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene has a molecular weight of 351.49 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene is sourced from PubChem (CID 142087895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).