5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide

C21H13F2NO2 — CID 71812059

IUPAC5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)c1
InChIInChI=1S/C21H13F2NO2/c1-2-13-4-3-5-16(10-13)24-21(26)18-11-14(6-9-20(18)25)17-8-7-15(22)12-19(17)23/h1,3-12,25H,(H,24,26)
InChIKeyMRSNFVHFGPFGBI-UHFFFAOYSA-N
MW349.34 g/mol
LogP4.57
Rot. Bonds3

About 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide

5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide (PubChem CID 71812059) has the molecular formula C21H13F2NO2 and a molecular weight of 349.34 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide
PubChem CID71812059
Molecular FormulaC21H13F2NO2
Molecular Weight349.34 g/mol
Exact Mass349.09
IUPAC Name5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide
SMILESC#Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)c1
InChIInChI=1S/C21H13F2NO2/c1-2-13-4-3-5-16(10-13)24-21(26)18-11-14(6-9-20(18)25)17-8-7-15(22)12-19(17)23/h1,3-12,25H,(H,24,26)
InChIKeyMRSNFVHFGPFGBI-UHFFFAOYSA-N
XLogP4.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-5-fluoro-2-hydroxybenzamide
CID 79532349
N-(4-cyanophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 71812072
N-(3-chloro-4-fluorophenyl)-5-(2,4-difluorophenyl)-2-hydroxybenzamide
CID 175663537
5-(2,4-difluorophenyl)-2-hydroxybenzoic acid;5-(2,4-difluorophenyl)-2-hydroxybenzoyl chloride;5-(2,4-difluorophenyl)-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157295394
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
N-(3-ethynylphenyl)-5-fluoro-2-methoxybenzamide
CID 33229993
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
5-amino-N-(3-ethynylphenyl)-2-fluorobenzamide
CID 61118264
2,4-dichloro-N-(3-ethynylphenyl)-5-fluorobenzamide
CID 51330118
N-(3-ethynylphenyl)-3-fluoropyridine-4-carboxamide
CID 64955247
1-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-2,2-dimethylpropan-1-one
CID 58554662
N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
CID 134043041

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide?
The IUPAC name of 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide (CID 71812059) is 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide.
What is the SMILES notation for 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide?
The canonical SMILES for 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide is C#Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)c1.
What is the InChIKey of 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide?
The InChIKey is MRSNFVHFGPFGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2NO2/c1-2-13-4-3-5-16(10-13)24-21(26)18-11-14(6-9-20(18)25)17-8-7-15(22)12-19(17)23/h1,3-12,25H,(H,24,26).
What are the key properties of 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide?
5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide has a molecular weight of 349.34 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-N-(3-ethynylphenyl)-2-hydroxybenzamide is sourced from PubChem (CID 71812059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).