2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide

C19H18F2N2O4 — CID 76629412

IUPAC2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide
SMILESC#Cc1ccc(Nc2cc(F)cc(OCCC(O)CO)c2C(N)=O)c(F)c1
InChIInChI=1S/C19H18F2N2O4/c1-2-11-3-4-15(14(21)7-11)23-16-8-12(20)9-17(18(16)19(22)26)27-6-5-13(25)10-24/h1,3-4,7-9,13,23-25H,5-6,10H2,(H2,22,26)
InChIKeyNKRVDZXJCUNCCR-UHFFFAOYSA-N
MW376.36 g/mol
LogP1.91
Rot. Bonds8

About 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide

2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide (PubChem CID 76629412) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide.

Molecular Properties

Compound Name2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide
PubChem CID76629412
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide
SMILESC#Cc1ccc(Nc2cc(F)cc(OCCC(O)CO)c2C(N)=O)c(F)c1
InChIInChI=1S/C19H18F2N2O4/c1-2-11-3-4-15(14(21)7-11)23-16-8-12(20)9-17(18(16)19(22)26)27-6-5-13(25)10-24/h1,3-4,7-9,13,23-25H,5-6,10H2,(H2,22,26)
InChIKeyNKRVDZXJCUNCCR-UHFFFAOYSA-N
XLogP1.91
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide
CID 143881121
3-(4-ethynyl-2-fluoroanilino)propane-1,2-diol
CID 168594947
2-(4-ethynyl-2-fluoroanilino)benzamide
CID 140561717
N-[(2S)-2,3-dihydroxypropoxy]-2-(4-ethynyl-2-fluoroanilino)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25125166
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
3-chloro-6-[(3R)-3,4-dihydroxybutoxy]-2-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196956
[N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate
CID 142912702
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
2-[[3-(ethylsulfamoylmethyl)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 118401783
2-(4-ethynyl-2-fluoroanilino)-N-(2-hydroxyethoxy)-1-methyl-7-oxo-5,6-dihydro-4H-indole-3-carboxamide
CID 25124156
2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919495
2-[[3-(ethylsulfonylamino)phenyl]methoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 46195696

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide?
The IUPAC name of 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide (CID 76629412) is 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide.
What is the SMILES notation for 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide?
The canonical SMILES for 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide is C#Cc1ccc(Nc2cc(F)cc(OCCC(O)CO)c2C(N)=O)c(F)c1.
What is the InChIKey of 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide?
The InChIKey is NKRVDZXJCUNCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-2-11-3-4-15(14(21)7-11)23-16-8-12(20)9-17(18(16)19(22)26)27-6-5-13(25)10-24/h1,3-4,7-9,13,23-25H,5-6,10H2,(H2,22,26).
What are the key properties of 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide?
2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide has a molecular weight of 376.36 g/mol, XLogP of 1.91, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide is sourced from PubChem (CID 76629412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).