4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol

C26H27FN2O5 — CID 139505303

IUPAC4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C2/C(C)=C(C(NCc3ccco3)C(N)O)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C26H27FN2O5/c1-14-19(9-15-10-21(32-2)25(30)22(11-15)33-3)18-7-6-16(27)12-20(18)23(14)24(26(28)31)29-13-17-5-4-8-34-17/h4-12,24,26,29-31H,13,28H2,1-3H3/b19-9-
InChIKeyRKEMDTFXLHYVJD-OCKHKDLRSA-N
MW466.51 g/mol
LogP3.90
Rot. Bonds8

About 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol

4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol (PubChem CID 139505303) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol
PubChem CID139505303
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C2/C(C)=C(C(NCc3ccco3)C(N)O)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C26H27FN2O5/c1-14-19(9-15-10-21(32-2)25(30)22(11-15)33-3)18-7-6-16(27)12-20(18)23(14)24(26(28)31)29-13-17-5-4-8-34-17/h4-12,24,26,29-31H,13,28H2,1-3H3/b19-9-
InChIKeyRKEMDTFXLHYVJD-OCKHKDLRSA-N
XLogP3.90
TPSA110.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]furan-2-carboxamide
CID 148677503
[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
CID 175054234
3-cyclopropyl-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(furan-2-ylmethyl)propanamide;2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-4-(furan-2-yl)butanamide;2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-2-pyrrolidin-1-ylacetamide
CID 159926554
N-(furan-2-ylmethyl)-2-[3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-2-imidazol-1-ylacetamide
CID 140888137
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
2-[2-(ethenylamino)ethylamino]-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 154936761
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 147019481
2-[(3Z)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 121393630
2-(1,2-dihydrophosphinin-5-ylmethylamino)-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide;methane
CID 145107237
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-2-(1H-imidazol-2-ylmethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 121417805
3-cyclopropyl-2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(furan-2-ylmethyl)propanamide;2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-4-(furan-2-yl)butanamide;2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]-2-pyrrolidin-1-ylacetamide;N-(furan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-2-imidazol-1-ylacetamide
CID 159002193
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 140722051

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol (CID 139505303) is 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol is COc1cc(/C=C2/C(C)=C(C(NCc3ccco3)C(N)O)c3cc(F)ccc32)cc(OC)c1O.
What is the InChIKey of 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol?
The InChIKey is RKEMDTFXLHYVJD-OCKHKDLRSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-14-19(9-15-10-21(32-2)25(30)22(11-15)33-3)18-7-6-16(27)12-20(18)23(14)24(26(28)31)29-13-17-5-4-8-34-17/h4-12,24,26,29-31H,13,28H2,1-3H3/b19-9-.
What are the key properties of 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol?
4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol has a molecular weight of 466.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-[2-amino-1-(furan-2-ylmethylamino)-2-hydroxyethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 139505303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).