2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide

C33H33F3N2O10 — CID 160686333

IUPAC2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide
SMILESCON(C)C(=O)c1c(O)cccc1F.COc1ccc(COc2cccc(F)c2C(=O)N(C)OC)cc1.O=C(O)c1c(O)cccc1F
InChIInChI=1S/C17H18FNO4.C9H10FNO3.C7H5FO3/c1-19(22-3)17(20)16-14(18)5-4-6-15(16)23-11-12-7-9-13(21-2)10-8-12;1-11(14-2)9(13)8-6(10)4-3-5-7(8)12;8-4-2-1-3-5(9)6(4)7(10)11/h4-10H,11H2,1-3H3;3-5,12H,1-2H3;1-3,9H,(H,10,11)
InChIKeyROUQRBPGDJBDKU-UHFFFAOYSA-N
MW674.63 g/mol
LogP5.44
Rot. Bonds9

About 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide

2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide (PubChem CID 160686333) has the molecular formula C33H33F3N2O10 and a molecular weight of 674.63 g/mol. Its IUPAC name is 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide
PubChem CID160686333
Molecular FormulaC33H33F3N2O10
Molecular Weight674.63 g/mol
Exact Mass674.21
IUPAC Name2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide
SMILESCON(C)C(=O)c1c(O)cccc1F.COc1ccc(COc2cccc(F)c2C(=O)N(C)OC)cc1.O=C(O)c1c(O)cccc1F
InChIInChI=1S/C17H18FNO4.C9H10FNO3.C7H5FO3/c1-19(22-3)17(20)16-14(18)5-4-6-15(16)23-11-12-7-9-13(21-2)10-8-12;1-11(14-2)9(13)8-6(10)4-3-5-7(8)12;8-4-2-1-3-5(9)6(4)7(10)11/h4-10H,11H2,1-3H3;3-5,12H,1-2H3;1-3,9H,(H,10,11)
InChIKeyROUQRBPGDJBDKU-UHFFFAOYSA-N
XLogP5.44
TPSA155.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.63
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(4-fluorophenyl)methoxy]benzoic acid
CID 104651324
2-fluoro-N'-hydroxy-6-[(4-methoxyphenyl)methoxy]benzenecarboximidamide
CID 74881945
4-[(4-methoxyphenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
CID 175937035
2-fluoro-6-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 104916422
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
3-fluoro-N-methoxy-N-methyl-4,5-bis(phenylmethoxy)benzamide
CID 118460227
2-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3,3-bis(methylsulfanyl)prop-1-en-1-one
CID 87395896
1-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]-3-methylsulfanylprop-2-en-1-one
CID 141265886
N-(diphenylphosphorylmethyl)-2-fluoro-6-methoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 11827251
2-[(2-fluoro-6-methoxybenzoyl)-methylamino]acetic acid
CID 65432822
2-methoxy-N-(4-methoxyphenyl)-6-phenylmethoxybenzamide
CID 44762771
5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1H-pyrazol-3-amine
CID 166147884

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide?
The IUPAC name of 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide (CID 160686333) is 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide is CON(C)C(=O)c1c(O)cccc1F.COc1ccc(COc2cccc(F)c2C(=O)N(C)OC)cc1.O=C(O)c1c(O)cccc1F.
What is the InChIKey of 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide?
The InChIKey is ROUQRBPGDJBDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4.C9H10FNO3.C7H5FO3/c1-19(22-3)17(20)16-14(18)5-4-6-15(16)23-11-12-7-9-13(21-2)10-8-12;1-11(14-2)9(13)8-6(10)4-3-5-7(8)12;8-4-2-1-3-5(9)6(4)7(10)11/h4-10H,11H2,1-3H3;3-5,12H,1-2H3;1-3,9H,(H,10,11).
What are the key properties of 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide?
2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide has a molecular weight of 674.63 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-hydroxybenzoic acid;2-fluoro-6-hydroxy-N-methoxy-N-methylbenzamide;2-fluoro-N-methoxy-6-[(4-methoxyphenyl)methoxy]-N-methylbenzamide is sourced from PubChem (CID 160686333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).