2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol

C40H38F6N2O13 — CID 159209308

IUPAC2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol
SMILESCO.COc1cc(F)ccc1C(=O)O.COc1cc(F)ccc1C(N)=O.COc1ccc(C(=O)O)c(F)c1.COc1ccc(C(N)=O)c(F)c1.O=C(O)c1ccc(F)cc1F
InChIInChI=1S/2C8H8FNO2.2C8H7FO3.C7H4F2O2.CH4O/c1-12-5-2-3-6(8(10)11)7(9)4-5;1-12-7-4-5(9)2-3-6(7)8(10)11;1-12-5-2-3-6(8(10)11)7(9)4-5;1-12-7-4-5(9)2-3-6(7)8(10)11;8-4-1-2-5(7(10)11)6(9)3-4;1-2/h2*2-4H,1H3,(H2,10,11);2*2-4H,1H3,(H,10,11);1-3H,(H,10,11);2H,1H3
InChIKeyKQHCTVUVEAANFY-UHFFFAOYSA-N
MW868.73 g/mol
LogP6.20
Rot. Bonds9

About 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol

2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol (PubChem CID 159209308) has the molecular formula C40H38F6N2O13 and a molecular weight of 868.73 g/mol. Its IUPAC name is 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol.

Molecular Properties

Compound Name2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol
PubChem CID159209308
Molecular FormulaC40H38F6N2O13
Molecular Weight868.73 g/mol
Exact Mass868.23
IUPAC Name2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol
SMILESCO.COc1cc(F)ccc1C(=O)O.COc1cc(F)ccc1C(N)=O.COc1ccc(C(=O)O)c(F)c1.COc1ccc(C(N)=O)c(F)c1.O=C(O)c1ccc(F)cc1F
InChIInChI=1S/2C8H8FNO2.2C8H7FO3.C7H4F2O2.CH4O/c1-12-5-2-3-6(8(10)11)7(9)4-5;1-12-7-4-5(9)2-3-6(7)8(10)11;1-12-5-2-3-6(8(10)11)7(9)4-5;1-12-7-4-5(9)2-3-6(7)8(10)11;8-4-1-2-5(7(10)11)6(9)3-4;1-2/h2*2-4H,1H3,(H2,10,11);2*2-4H,1H3,(H,10,11);1-3H,(H,10,11);2H,1H3
InChIKeyKQHCTVUVEAANFY-UHFFFAOYSA-N
XLogP6.20
TPSA255.23 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.73
LogP ≤ 56.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol with MolForge

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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid
CID 160501658
2-[(3-fluorophenyl)methoxy]-4-methoxybenzamide
CID 17495497
4-[(2,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzoic acid
CID 106794231
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
2-[(2-bromo-5-methoxyphenyl)methoxy]-4-fluorobenzoic acid
CID 107014577
(2,4-dimethoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339638
(2-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 43561172
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid
CID 159885282
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947

Frequently Asked Questions

What is the IUPAC name of 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol?
The IUPAC name of 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol (CID 159209308) is 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol.
What is the SMILES notation for 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol?
The canonical SMILES for 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol is CO.COc1cc(F)ccc1C(=O)O.COc1cc(F)ccc1C(N)=O.COc1ccc(C(=O)O)c(F)c1.COc1ccc(C(N)=O)c(F)c1.O=C(O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol?
The InChIKey is KQHCTVUVEAANFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8FNO2.2C8H7FO3.C7H4F2O2.CH4O/c1-12-5-2-3-6(8(10)11)7(9)4-5;1-12-7-4-5(9)2-3-6(7)8(10)11;1-12-5-2-3-6(8(10)11)7(9)4-5;1-12-7-4-5(9)2-3-6(7)8(10)11;8-4-1-2-5(7(10)11)6(9)3-4;1-2/h2*2-4H,1H3,(H2,10,11);2*2-4H,1H3,(H,10,11);1-3H,(H,10,11);2H,1H3.
What are the key properties of 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol?
2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol has a molecular weight of 868.73 g/mol, XLogP of 6.20, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol is sourced from PubChem (CID 159209308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).