N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide

C17H12ClFN2O2 — CID 167449537

IUPACN-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OCc2cccc(F)c2Cl)c(C#N)c1
InChIInChI=1S/C17H12ClFN2O2/c1-2-16(22)21-13-6-7-15(12(8-13)9-20)23-10-11-4-3-5-14(19)17(11)18/h2-8H,1,10H2,(H,21,22)
InChIKeyOCMSLDJJFFMRFB-UHFFFAOYSA-N
MW330.75 g/mol
LogP4.05
Rot. Bonds5

About N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide

N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide (PubChem CID 167449537) has the molecular formula C17H12ClFN2O2 and a molecular weight of 330.75 g/mol. Its IUPAC name is N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide
PubChem CID167449537
Molecular FormulaC17H12ClFN2O2
Molecular Weight330.75 g/mol
Exact Mass330.06
IUPAC NameN-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OCc2cccc(F)c2Cl)c(C#N)c1
InChIInChI=1S/C17H12ClFN2O2/c1-2-16(22)21-13-6-7-15(12(8-13)9-20)23-10-11-4-3-5-14(19)17(11)18/h2-8H,1,10H2,(H,21,22)
InChIKeyOCMSLDJJFFMRFB-UHFFFAOYSA-N
XLogP4.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2-chloro-4-cyanophenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449801
N-[4-[(2-chloro-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449544
N-[4-[(2,5-dichlorophenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449588
N-[3-fluoro-4-[(2-methyl-3-pyridinyl)methoxy]phenyl]prop-2-enamide
CID 167449682
N-[4-[(2-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449635
N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449764
1-[3-[(2-chloro-3-fluorophenyl)methoxy]phenyl]ethanone
CID 112549927
5-chloro-2-[(2-chloro-3-fluorophenyl)methoxy]benzaldehyde
CID 112652333
2-[(2-chloro-3-fluorophenyl)methoxy]-6-fluorobenzoic acid
CID 104651365
N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide
CID 138106027
3-chloro-N-(3,4-dicyanophenyl)-2-fluorobenzamide
CID 103774874
1-[(2-chloro-3-fluorophenyl)methoxy]-2-(chloromethyl)-4-fluorobenzene
CID 107698873

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide?
The IUPAC name of N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide (CID 167449537) is N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OCc2cccc(F)c2Cl)c(C#N)c1.
What is the InChIKey of N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide?
The InChIKey is OCMSLDJJFFMRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2/c1-2-16(22)21-13-6-7-15(12(8-13)9-20)23-10-11-4-3-5-14(19)17(11)18/h2-8H,1,10H2,(H,21,22).
What are the key properties of N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide?
N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide has a molecular weight of 330.75 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide is sourced from PubChem (CID 167449537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).