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

C18H14FNO2 — CID 167449764

IUPACN-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide
SMILESC#Cc1cccc(COc2ccc(NC(=O)C=C)cc2F)c1
InChIInChI=1S/C18H14FNO2/c1-3-13-6-5-7-14(10-13)12-22-17-9-8-15(11-16(17)19)20-18(21)4-2/h1,4-11H,2,12H2,(H,20,21)
InChIKeyJYZYWVCXWLPDSK-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.51
Rot. Bonds5

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

N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide (PubChem CID 167449764) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide
PubChem CID167449764
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC NameN-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide
SMILESC#Cc1cccc(COc2ccc(NC(=O)C=C)cc2F)c1
InChIInChI=1S/C18H14FNO2/c1-3-13-6-5-7-14(10-13)12-22-17-9-8-15(11-16(17)19)20-18(21)4-2/h1,4-11H,2,12H2,(H,20,21)
InChIKeyJYZYWVCXWLPDSK-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(6-bromo-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449731
N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]but-3-ynamide
CID 167449564
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-[(2-chloro-3-pyridinyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449544
N-[4-[(2-chloro-4-cyanophenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449801
N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-6-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 166273150
N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide
CID 167449537
N-[3-fluoro-4-(4-fluorophenoxy)phenyl]prop-2-enamide
CID 167449680
N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119773627
N-[4-(3-ethynylanilino)-2-fluoroquinazolin-6-yl]prop-2-enamide
CID 141376733

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide (CID 167449764) is N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide is C#Cc1cccc(COc2ccc(NC(=O)C=C)cc2F)c1.
What is the InChIKey of N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide?
The InChIKey is JYZYWVCXWLPDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2/c1-3-13-6-5-7-14(10-13)12-22-17-9-8-15(11-16(17)19)20-18(21)4-2/h1,4-11H,2,12H2,(H,20,21).
What are the key properties of N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide?
N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide has a molecular weight of 295.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-ethynylphenyl)methoxy]-3-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 167449764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).