N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide

C19H17F2NO2 — CID 90577659

IUPACN-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NCC#CCOc2ccc(F)cc2F)c1
InChIInChI=1S/C19H17F2NO2/c1-13-9-14(2)11-15(10-13)19(23)22-7-3-4-8-24-18-6-5-16(20)12-17(18)21/h5-6,9-12H,7-8H2,1-2H3,(H,22,23)
InChIKeyKCXCPXFFIVGGDZ-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.39
Rot. Bonds4

About N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide (PubChem CID 90577659) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
PubChem CID90577659
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NCC#CCOc2ccc(F)cc2F)c1
InChIInChI=1S/C19H17F2NO2/c1-13-9-14(2)11-15(10-13)19(23)22-7-3-4-8-24-18-6-5-16(20)12-17(18)21/h5-6,9-12H,7-8H2,1-2H3,(H,22,23)
InChIKeyKCXCPXFFIVGGDZ-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.39
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

4-bromo-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577685
3-cyano-N-[4-(2,4-difluorophenoxy)but-2-ynyl]benzamide
CID 90577816
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90577578
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 90577595
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90577594
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 90577798
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
1-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(4-methoxyphenyl)urea
CID 90577857

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide (CID 90577659) is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NCC#CCOc2ccc(F)cc2F)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide?
The InChIKey is KCXCPXFFIVGGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2/c1-13-9-14(2)11-15(10-13)19(23)22-7-3-4-8-24-18-6-5-16(20)12-17(18)21/h5-6,9-12H,7-8H2,1-2H3,(H,22,23).
What are the key properties of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide?
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide has a molecular weight of 329.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 90577659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).