N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide

C23H26F2N2O — CID 89361375

IUPACN'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide
SMILESC=C/C(=C\C(F)=C/C)CC/N=C(\N)C1=C(OCc2ccccc2)C(F)=CCC1
InChIInChI=1S/C23H26F2N2O/c1-3-17(15-19(24)4-2)13-14-27-23(26)20-11-8-12-21(25)22(20)28-16-18-9-6-5-7-10-18/h3-7,9-10,12,15H,1,8,11,13-14,16H2,2H3,(H2,26,27)/b17-15+,19-4+
InChIKeyJUGWBKSDDUZRMJ-HDKQYZBFSA-N
MW384.47 g/mol
LogP5.84
Rot. Bonds9

About N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide

N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide (PubChem CID 89361375) has the molecular formula C23H26F2N2O and a molecular weight of 384.47 g/mol. Its IUPAC name is N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide
PubChem CID89361375
Molecular FormulaC23H26F2N2O
Molecular Weight384.47 g/mol
Exact Mass384.20
IUPAC NameN'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide
SMILESC=C/C(=C\C(F)=C/C)CC/N=C(\N)C1=C(OCc2ccccc2)C(F)=CCC1
InChIInChI=1S/C23H26F2N2O/c1-3-17(15-19(24)4-2)13-14-27-23(26)20-11-8-12-21(25)22(20)28-16-18-9-6-5-7-10-18/h3-7,9-10,12,15H,1,8,11,13-14,16H2,2H3,(H2,26,27)/b17-15+,19-4+
InChIKeyJUGWBKSDDUZRMJ-HDKQYZBFSA-N
XLogP5.84
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide (CID 89361375) is N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide is C=C/C(=C\C(F)=C/C)CC/N=C(\N)C1=C(OCc2ccccc2)C(F)=CCC1.
What is the InChIKey of N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is JUGWBKSDDUZRMJ-HDKQYZBFSA-N. The full InChI is InChI=1S/C23H26F2N2O/c1-3-17(15-19(24)4-2)13-14-27-23(26)20-11-8-12-21(25)22(20)28-16-18-9-6-5-7-10-18/h3-7,9-10,12,15H,1,8,11,13-14,16H2,2H3,(H2,26,27)/b17-15+,19-4+.
What are the key properties of N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide?
N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 384.47 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 89361375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).