(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H26FNO5 — CID 90599191

IUPAC(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(C)(OC)c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C22H26FNO5/c1-22(29-5,16-8-6-7-9-17(16)23)14-24-20(25)11-10-15-12-18(26-2)21(28-4)19(13-15)27-3/h6-13H,14H2,1-5H3,(H,24,25)/b11-10+
InChIKeyQMPHHPBQNDMFBU-ZHACJKMWSA-N
MW403.45 g/mol
LogP3.54
Rot. Bonds9

About (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 90599191) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID90599191
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(C)(OC)c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C22H26FNO5/c1-22(29-5,16-8-6-7-9-17(16)23)14-24-20(25)11-10-15-12-18(26-2)21(28-4)19(13-15)27-3/h6-13H,14H2,1-5H3,(H,24,25)/b11-10+
InChIKeyQMPHHPBQNDMFBU-ZHACJKMWSA-N
XLogP3.54
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2R)-2-(2-fluorophenyl)-2-methoxypropyl]-3-(furan-2-yl)prop-2-enamide
CID 97428316
(E)-N-(2,3-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 60596805
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 8869884
N-(2,6-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75618952
(E)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90499860
(E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 52611554
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
2-chloro-N-[(2S)-2-(2-fluorophenyl)-2-methoxypropyl]benzamide
CID 97428331
(E)-3-(3,4,5-trimethoxyphenyl)-N-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359894
N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 91939231
(E)-N-(2-acetylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8749614
(E)-N'-(2-phenylacetyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 24637532

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 90599191) is (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCC(C)(OC)c2ccccc2F)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is QMPHHPBQNDMFBU-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-22(29-5,16-8-6-7-9-17(16)23)14-24-20(25)11-10-15-12-18(26-2)21(28-4)19(13-15)27-3/h6-13H,14H2,1-5H3,(H,24,25)/b11-10+.
What are the key properties of (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 403.45 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90599191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).