(E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide

C20H18ClFN2O3 — CID 30278837

IUPAC(E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2c(F)cccc2Cl)ccc1OCC#N
InChIInChI=1S/C20H18ClFN2O3/c1-24(13-15-16(21)4-3-5-17(15)22)20(25)9-7-14-6-8-18(27-11-10-23)19(12-14)26-2/h3-9,12H,11,13H2,1-2H3/b9-7+
InChIKeyMCANCDCMOCSLMD-VQHVLOKHSA-N
MW388.83 g/mol
LogP4.06
Rot. Bonds7

About (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide

(E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide (PubChem CID 30278837) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
PubChem CID30278837
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name(E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(C)Cc2c(F)cccc2Cl)ccc1OCC#N
InChIInChI=1S/C20H18ClFN2O3/c1-24(13-15-16(21)4-3-5-17(15)22)20(25)9-7-14-6-8-18(27-11-10-23)19(12-14)26-2/h3-9,12H,11,13H2,1-2H3/b9-7+
InChIKeyMCANCDCMOCSLMD-VQHVLOKHSA-N
XLogP4.06
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-benzyl-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide
CID 26534654
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N,N-diethylprop-2-enamide
CID 75616904
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(E)-N-[(2-fluorophenyl)methyl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-methylprop-2-enamide
CID 9372821
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
(E)-N-[(2,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9417727
2-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6213499
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 60535776
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479813
[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
CID 102535138
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide (CID 30278837) is (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide is COc1cc(/C=C/C(=O)N(C)Cc2c(F)cccc2Cl)ccc1OCC#N.
What is the InChIKey of (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
The InChIKey is MCANCDCMOCSLMD-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-24(13-15-16(21)4-3-5-17(15)22)20(25)9-7-14-6-8-18(27-11-10-23)19(12-14)26-2/h3-9,12H,11,13H2,1-2H3/b9-7+.
What are the key properties of (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide?
(E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide has a molecular weight of 388.83 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chloro-6-fluorophenyl)methyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 30278837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).