N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide

C25H23FN2O4 — CID 55892908

IUPACN-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCOc1cc(/C=C/C(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)cc(OC)c1
InChIInChI=1S/C25H23FN2O4/c1-31-22-12-17(13-23(15-22)32-2)9-10-24(29)27-16-18-5-3-8-21(11-18)28-25(30)19-6-4-7-20(26)14-19/h3-15H,16H2,1-2H3,(H,27,29)(H,28,30)/b10-9+
InChIKeyMDVGQYAHKDPTIV-MDZDMXLPSA-N
MW434.47 g/mol
LogP4.42
Rot. Bonds8

About N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide

N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 55892908) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
PubChem CID55892908
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC NameN-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCOc1cc(/C=C/C(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)cc(OC)c1
InChIInChI=1S/C25H23FN2O4/c1-31-22-12-17(13-23(15-22)32-2)9-10-24(29)27-16-18-5-3-8-21(11-18)28-25(30)19-6-4-7-20(26)14-19/h3-15H,16H2,1-2H3,(H,27,29)(H,28,30)/b10-9+
InChIKeyMDVGQYAHKDPTIV-MDZDMXLPSA-N
XLogP4.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.42
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-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55893037
N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55982902
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
(E)-3-(3,5-dimethoxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 9072399
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
CID 99834490
5-chloro-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-2-methoxybenzamide
CID 55894052
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
N-[[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926513
4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
CID 60535638

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide (CID 55892908) is N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide is COc1cc(/C=C/C(=O)NCc2cccc(NC(=O)c3cccc(F)c3)c2)cc(OC)c1.
What is the InChIKey of N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is MDVGQYAHKDPTIV-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-31-22-12-17(13-23(15-22)32-2)9-10-24(29)27-16-18-5-3-8-21(11-18)28-25(30)19-6-4-7-20(26)14-19/h3-15H,16H2,1-2H3,(H,27,29)(H,28,30)/b10-9+.
What are the key properties of N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide?
N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 434.47 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 55892908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).