(E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide

C26H27FN2O4 — CID 59031660

IUPAC(E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide
SMILESCOc1cc(-c2ccc(NCc3ccco3)cc2F)c(OC)cc1/C=C(\C)C(=O)NC1CC1
InChIInChI=1S/C26H27FN2O4/c1-16(26(30)29-18-6-7-18)11-17-12-25(32-3)22(14-24(17)31-2)21-9-8-19(13-23(21)27)28-15-20-5-4-10-33-20/h4-5,8-14,18,28H,6-7,15H2,1-3H3,(H,29,30)/b16-11+
InChIKeyCIQTXUOBJIHMOS-LFIBNONCSA-N
MW450.51 g/mol
LogP5.40
Rot. Bonds9

About (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide

(E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide (PubChem CID 59031660) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide
PubChem CID59031660
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name(E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide
SMILESCOc1cc(-c2ccc(NCc3ccco3)cc2F)c(OC)cc1/C=C(\C)C(=O)NC1CC1
InChIInChI=1S/C26H27FN2O4/c1-16(26(30)29-18-6-7-18)11-17-12-25(32-3)22(14-24(17)31-2)21-9-8-19(13-23(21)27)28-15-20-5-4-10-33-20/h4-5,8-14,18,28H,6-7,15H2,1-3H3,(H,29,30)/b16-11+
InChIKeyCIQTXUOBJIHMOS-LFIBNONCSA-N
XLogP5.40
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide with MolForge

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Related Compounds

methyl 2-fluoro-5-(furan-2-ylmethylamino)benzoate
CID 43715391
N-(furan-2-ylmethyl)-4-methoxy-3-methylaniline
CID 61059640
N-cyclopropyl-4-(furan-2-ylmethylamino)pyridine-2-carboxamide
CID 109201702
N-cyclopropyl-5-(furan-2-ylmethylamino)pyridine-3-carboxamide
CID 109223574
tert-butyl N-[2-fluoro-5-(furan-2-ylmethylamino)phenyl]carbamate
CID 107240685
(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid
CID 90769494
(E)-N-cyclohexyl-3-(2-fluorophenyl)-2-methylprop-2-enamide
CID 110298620
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480
tert-butyl N-[4-(furan-2-ylmethylamino)cyclohexyl]carbamate
CID 78998933
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
N-cyclohexyl-5-(furan-2-ylmethylamino)pyridine-2-carboxamide
CID 109182916
2-bromo-4-(furan-2-ylmethylamino)benzoic acid
CID 107281668

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide (CID 59031660) is (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide is COc1cc(-c2ccc(NCc3ccco3)cc2F)c(OC)cc1/C=C(\C)C(=O)NC1CC1.
What is the InChIKey of (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide?
The InChIKey is CIQTXUOBJIHMOS-LFIBNONCSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-16(26(30)29-18-6-7-18)11-17-12-25(32-3)22(14-24(17)31-2)21-9-8-19(13-23(21)27)28-15-20-5-4-10-33-20/h4-5,8-14,18,28H,6-7,15H2,1-3H3,(H,29,30)/b16-11+.
What are the key properties of (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide?
(E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide has a molecular weight of 450.51 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 59031660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).