3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide

C28H31FN2O3 — CID 89191600

IUPAC3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide
SMILESC=C(O)CCc1ccc(/C(N)=N/OC(=C)C2C=C(COC)C(c3ccccc3C)=CC2)cc1F
InChIInChI=1S/C28H31FN2O3/c1-18-7-5-6-8-25(18)26-14-13-22(15-24(26)17-33-4)20(3)34-31-28(30)23-12-11-21(27(29)16-23)10-9-19(2)32/h5-8,11-12,14-16,22,32H,2-3,9-10,13,17H2,1,4H3,(H2,30,31)
InChIKeyUBNLPBZKXBDOBI-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.97
Rot. Bonds10

About 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide

3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide (PubChem CID 89191600) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide
PubChem CID89191600
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide
SMILESC=C(O)CCc1ccc(/C(N)=N/OC(=C)C2C=C(COC)C(c3ccccc3C)=CC2)cc1F
InChIInChI=1S/C28H31FN2O3/c1-18-7-5-6-8-25(18)26-14-13-22(15-24(26)17-33-4)20(3)34-31-28(30)23-12-11-21(27(29)16-23)10-9-19(2)32/h5-8,11-12,14-16,22,32H,2-3,9-10,13,17H2,1,4H3,(H2,30,31)
InChIKeyUBNLPBZKXBDOBI-UHFFFAOYSA-N
XLogP5.97
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide
CID 90123826
2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide
CID 141470830
2-fluoro-N'-hydroxy-4-[hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide
CID 173538940
3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide
CID 174786012
3-fluoro-N'-hydroxy-4-(hydroxymethyl)-2-methylbenzenecarboximidamide
CID 174786014
3-fluoro-N'-hydroxy-4-[(2-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 24690688
3-fluoro-N'-hydroxy-4-[(4-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 24692373
3-fluoro-N'-hydroxy-4-(1-phenylethoxymethyl)benzenecarboximidamide
CID 24700259
4-[(2-ethylcyclohexyl)oxymethyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43185404
5-fluoro-N'-hydroxy-2-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 55171942
N'-[(2,5-dimethylphenyl)methoxy]-4-fluorobenzenecarboximidamide
CID 60228617
5-fluoro-N'-hydroxy-2-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 76210973

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide (CID 89191600) is 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide is C=C(O)CCc1ccc(/C(N)=N/OC(=C)C2C=C(COC)C(c3ccccc3C)=CC2)cc1F.
What is the InChIKey of 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide?
The InChIKey is UBNLPBZKXBDOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-18-7-5-6-8-25(18)26-14-13-22(15-24(26)17-33-4)20(3)34-31-28(30)23-12-11-21(27(29)16-23)10-9-19(2)32/h5-8,11-12,14-16,22,32H,2-3,9-10,13,17H2,1,4H3,(H2,30,31).
What are the key properties of 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide?
3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide has a molecular weight of 462.57 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-hydroxybut-3-enyl)-N'-[1-[3-(methoxymethyl)-4-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]ethenoxy]benzenecarboximidamide is sourced from PubChem (CID 89191600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).