N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide

C26H25FN2O4 — CID 55982902

IUPACN-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
SMILESCCOc1cc(C=CC(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)ccc1OC
InChIInChI=1S/C26H25FN2O4/c1-3-33-24-15-18(10-12-23(24)32-2)11-13-25(30)28-17-19-6-4-9-22(14-19)29-26(31)20-7-5-8-21(27)16-20/h4-16H,3,17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyHHGGIYYOXOFLRJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.81
Rot. Bonds9

About N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide

N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 55982902) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
PubChem CID55982902
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC NameN-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
SMILESCCOc1cc(C=CC(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)ccc1OC
InChIInChI=1S/C26H25FN2O4/c1-3-33-24-15-18(10-12-23(24)32-2)11-13-25(30)28-17-19-6-4-9-22(14-19)29-26(31)20-7-5-8-21(27)16-20/h4-16H,3,17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyHHGGIYYOXOFLRJ-UHFFFAOYSA-N
XLogP4.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55892908
N-[3-[[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55893037
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 26736528
(E)-N-[(3-acetamidophenyl)methyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 39573134
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 46808204
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
5-chloro-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-2-methoxybenzamide
CID 55894052
N-[3-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 60535477

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide (CID 55982902) is N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide is CCOc1cc(C=CC(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)ccc1OC.
What is the InChIKey of N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is HHGGIYYOXOFLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-3-33-24-15-18(10-12-23(24)32-2)11-13-25(30)28-17-19-6-4-9-22(14-19)29-26(31)20-7-5-8-21(27)16-20/h4-16H,3,17H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide?
N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 448.49 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 55982902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).