4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine

C18H24N2O4 — CID 134886016

IUPAC4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine
SMILESC=C(OCC)/C(=C/C(C[N+](=O)[O-])c1ccccc1)N1CCOCC1
InChIInChI=1S/C18H24N2O4/c1-3-24-15(2)18(19-9-11-23-12-10-19)13-17(14-20(21)22)16-7-5-4-6-8-16/h4-8,13,17H,2-3,9-12,14H2,1H3/b18-13-
InChIKeyRZEJCMHIQMNZAV-AQTBWJFISA-N
MW332.40 g/mol
LogP2.81
Rot. Bonds8

About 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine

4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine (PubChem CID 134886016) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine.

Molecular Properties

Compound Name4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine
PubChem CID134886016
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine
SMILESC=C(OCC)/C(=C/C(C[N+](=O)[O-])c1ccccc1)N1CCOCC1
InChIInChI=1S/C18H24N2O4/c1-3-24-15(2)18(19-9-11-23-12-10-19)13-17(14-20(21)22)16-7-5-4-6-8-16/h4-8,13,17H,2-3,9-12,14H2,1H3/b18-13-
InChIKeyRZEJCMHIQMNZAV-AQTBWJFISA-N
XLogP2.81
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine?
The IUPAC name of 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine (CID 134886016) is 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine.
What is the SMILES notation for 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine?
The canonical SMILES for 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine is C=C(OCC)/C(=C/C(C[N+](=O)[O-])c1ccccc1)N1CCOCC1.
What is the InChIKey of 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine?
The InChIKey is RZEJCMHIQMNZAV-AQTBWJFISA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-24-15(2)18(19-9-11-23-12-10-19)13-17(14-20(21)22)16-7-5-4-6-8-16/h4-8,13,17H,2-3,9-12,14H2,1H3/b18-13-.
What are the key properties of 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine?
4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine has a molecular weight of 332.40 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-ethoxy-6-nitro-5-phenylhexa-1,3-dien-3-yl]morpholine is sourced from PubChem (CID 134886016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).