5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile

C18H17F2NO6 — CID 159510028

IUPAC5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile
SMILESCOc1cc(OC)c(C#N)cc1F.COc1cc(OC)c(C(=O)O)cc1F
InChIInChI=1S/C9H8FNO2.C9H9FO4/c1-12-8-4-9(13-2)7(10)3-6(8)5-11;1-13-7-4-8(14-2)6(10)3-5(7)9(11)12/h3-4H,1-2H3;3-4H,1-2H3,(H,11,12)
InChIKeyMAMCBSSXKSGALI-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.26
Rot. Bonds5

About 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile

5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile (PubChem CID 159510028) has the molecular formula C18H17F2NO6 and a molecular weight of 381.33 g/mol. Its IUPAC name is 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile
PubChem CID159510028
Molecular FormulaC18H17F2NO6
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC Name5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile
SMILESCOc1cc(OC)c(C#N)cc1F.COc1cc(OC)c(C(=O)O)cc1F
InChIInChI=1S/C9H8FNO2.C9H9FO4/c1-12-8-4-9(13-2)7(10)3-6(8)5-11;1-13-7-4-8(14-2)6(10)3-5(7)9(11)12/h3-4H,1-2H3;3-4H,1-2H3,(H,11,12)
InChIKeyMAMCBSSXKSGALI-UHFFFAOYSA-N
XLogP3.26
TPSA98.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
5-cyano-4-fluoro-2-methoxybenzoyl chloride
CID 171021975
5-fluoro-4-methoxy-2-(trifluoromethyl)benzoic acid
CID 131330568
N'-(4-cyano-2-fluoro-5-methoxyphenyl)acetohydrazide
CID 20798668
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
5-fluoro-2-methoxy-4-phenylbenzoic acid
CID 170991634

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile?
The IUPAC name of 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile (CID 159510028) is 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile.
What is the SMILES notation for 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile?
The canonical SMILES for 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile is COc1cc(OC)c(C#N)cc1F.COc1cc(OC)c(C(=O)O)cc1F.
What is the InChIKey of 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile?
The InChIKey is MAMCBSSXKSGALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2.C9H9FO4/c1-12-8-4-9(13-2)7(10)3-6(8)5-11;1-13-7-4-8(14-2)6(10)3-5(7)9(11)12/h3-4H,1-2H3;3-4H,1-2H3,(H,11,12).
What are the key properties of 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile?
5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile has a molecular weight of 381.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile is sourced from PubChem (CID 159510028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).