4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide

C18H16FNO2 — CID 90547842

IUPAC4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide
SMILESCCOc1ccc(C(=O)NCC#Cc2ccccc2F)cc1
InChIInChI=1S/C18H16FNO2/c1-2-22-16-11-9-15(10-12-16)18(21)20-13-5-7-14-6-3-4-8-17(14)19/h3-4,6,8-12H,2,13H2,1H3,(H,20,21)
InChIKeyIBKCXBZPKROXGA-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.01
Rot. Bonds4

About 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide

4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide (PubChem CID 90547842) has the molecular formula C18H16FNO2 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide
PubChem CID90547842
Molecular FormulaC18H16FNO2
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide
SMILESCCOc1ccc(C(=O)NCC#Cc2ccccc2F)cc1
InChIInChI=1S/C18H16FNO2/c1-2-22-16-11-9-15(10-12-16)18(21)20-13-5-7-14-6-3-4-8-17(14)19/h3-4,6,8-12H,2,13H2,1H3,(H,20,21)
InChIKeyIBKCXBZPKROXGA-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)-N-[3-(2-fluorophenyl)prop-2-ynyl]acetamide
CID 90547905
N-[3-(2-fluorophenyl)prop-2-ynyl]-6-oxopyran-3-carboxamide
CID 90547962
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-methoxyacetamide
CID 90547821
4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 121123998
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2554022
ethyl 4-(2-fluorophenyl)but-3-ynoate
CID 170470652
1-N-(4-ethoxyphenyl)-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049866
3,4-difluoro-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549224
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8574553
4-chloro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 90550757
N-[3-(2-fluorophenyl)prop-2-ynyl]-3-(4-methoxyphenyl)propanamide
CID 90547946
N-[2-[2-(2,6-difluorophenyl)ethylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 60547662

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide?
The IUPAC name of 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide (CID 90547842) is 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide is CCOc1ccc(C(=O)NCC#Cc2ccccc2F)cc1.
What is the InChIKey of 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide?
The InChIKey is IBKCXBZPKROXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO2/c1-2-22-16-11-9-15(10-12-16)18(21)20-13-5-7-14-6-3-4-8-17(14)19/h3-4,6,8-12H,2,13H2,1H3,(H,20,21).
What are the key properties of 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide?
4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide has a molecular weight of 297.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide is sourced from PubChem (CID 90547842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).