(5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol

C23H26FNO — CID 89347905

IUPAC(5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol
SMILESC/C=C\C=C(CC)\C(N)=C\C(C)=C1\C=C(c2cccc(F)c2)C=C(O)C1
InChIInChI=1S/C23H26FNO/c1-4-6-8-17(5-2)23(25)11-16(3)19-12-20(15-22(26)14-19)18-9-7-10-21(24)13-18/h4,6-13,15,26H,5,14,25H2,1-3H3/b6-4-,17-8+,19-16-,23-11-
InChIKeyOPUCNDXQGLFZTB-SHWBNQRPSA-N
MW351.47 g/mol
LogP6.13
Rot. Bonds5

About (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol

(5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol (PubChem CID 89347905) has the molecular formula C23H26FNO and a molecular weight of 351.47 g/mol. Its IUPAC name is (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name(5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol
PubChem CID89347905
Molecular FormulaC23H26FNO
Molecular Weight351.47 g/mol
Exact Mass351.20
IUPAC Name(5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol
SMILESC/C=C\C=C(CC)\C(N)=C\C(C)=C1\C=C(c2cccc(F)c2)C=C(O)C1
InChIInChI=1S/C23H26FNO/c1-4-6-8-17(5-2)23(25)11-16(3)19-12-20(15-22(26)14-19)18-9-7-10-21(24)13-18/h4,6-13,15,26H,5,14,25H2,1-3H3/b6-4-,17-8+,19-16-,23-11-
InChIKeyOPUCNDXQGLFZTB-SHWBNQRPSA-N
XLogP6.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol?
The IUPAC name of (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol (CID 89347905) is (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol.
What is the SMILES notation for (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol?
The canonical SMILES for (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol is C/C=C\C=C(CC)\C(N)=C\C(C)=C1\C=C(c2cccc(F)c2)C=C(O)C1.
What is the InChIKey of (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol?
The InChIKey is OPUCNDXQGLFZTB-SHWBNQRPSA-N. The full InChI is InChI=1S/C23H26FNO/c1-4-6-8-17(5-2)23(25)11-16(3)19-12-20(15-22(26)14-19)18-9-7-10-21(24)13-18/h4,6-13,15,26H,5,14,25H2,1-3H3/b6-4-,17-8+,19-16-,23-11-.
What are the key properties of (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol?
(5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol has a molecular weight of 351.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3Z,5E,7Z)-4-amino-5-ethylnona-3,5,7-trien-2-ylidene]-3-(3-fluorophenyl)cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 89347905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).