2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid

C17H18FNO3 — CID 174566095

IUPAC2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid
SMILESCCc1cc(CN(C)c2ccc(O)cc2F)ccc1C(=O)O
InChIInChI=1S/C17H18FNO3/c1-3-12-8-11(4-6-14(12)17(21)22)10-19(2)16-7-5-13(20)9-15(16)18/h4-9,20H,3,10H2,1-2H3,(H,21,22)
InChIKeyHWBCLHCJMMGNFN-UHFFFAOYSA-N
MW303.33 g/mol
LogP3.43
Rot. Bonds5

About 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid

2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid (PubChem CID 174566095) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid
PubChem CID174566095
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid
SMILESCCc1cc(CN(C)c2ccc(O)cc2F)ccc1C(=O)O
InChIInChI=1S/C17H18FNO3/c1-3-12-8-11(4-6-14(12)17(21)22)10-19(2)16-7-5-13(20)9-15(16)18/h4-9,20H,3,10H2,1-2H3,(H,21,22)
InChIKeyHWBCLHCJMMGNFN-UHFFFAOYSA-N
XLogP3.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254998
5-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162647815
2-[4-[(4-hydroxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162650402
2-[4-[(4-methoxy-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162650943
2-[4-[(3,4-difluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162655314
4-fluoro-2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162660119
2-[3-fluoro-4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162667186
2-[4-[(4-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 162670341
N,N-bis(4-hydroxyphenyl)-2,3-dimethylbenzamide
CID 23581884
N,N-bis(4-hydroxyphenyl)-4-propylbenzamide
CID 23582528
3-fluoro-N,N-bis(4-hydroxyphenyl)-2-methylbenzamide
CID 46873520
4-[[N-(3-methylbutyl)-4-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]benzoic acid
CID 57391939

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid?
The IUPAC name of 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid (CID 174566095) is 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid?
The canonical SMILES for 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid is CCc1cc(CN(C)c2ccc(O)cc2F)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid?
The InChIKey is HWBCLHCJMMGNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-3-12-8-11(4-6-14(12)17(21)22)10-19(2)16-7-5-13(20)9-15(16)18/h4-9,20H,3,10H2,1-2H3,(H,21,22).
What are the key properties of 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid?
2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid has a molecular weight of 303.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(2-fluoro-4-hydroxy-N-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 174566095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).