[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate

C18H17FN2O4 — CID 150167732

IUPAC[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate
SMILESCOc1cc(F)c(C(Nc2ccc(C#N)cc2)OC(C)=O)cc1OC
InChIInChI=1S/C18H17FN2O4/c1-11(22)25-18(21-13-6-4-12(10-20)5-7-13)14-8-16(23-2)17(24-3)9-15(14)19/h4-9,18,21H,1-3H3
InChIKeyFITJGZHJDGNXAU-UHFFFAOYSA-N
MW344.34 g/mol
LogP3.39
Rot. Bonds6

About [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate

[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate (PubChem CID 150167732) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate.

Molecular Properties

Compound Name[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate
PubChem CID150167732
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate
SMILESCOc1cc(F)c(C(Nc2ccc(C#N)cc2)OC(C)=O)cc1OC
InChIInChI=1S/C18H17FN2O4/c1-11(22)25-18(21-13-6-4-12(10-20)5-7-13)14-8-16(23-2)17(24-3)9-15(14)19/h4-9,18,21H,1-3H3
InChIKeyFITJGZHJDGNXAU-UHFFFAOYSA-N
XLogP3.39
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile
CID 59517233
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
CID 163395746
N-(4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 80968208
methyl (Z)-3-(4-cyanoanilino)but-2-enoate
CID 129354001
2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate
CID 22039462
methyl 2-(4-cyanoanilino)propanoate
CID 43515132
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
methyl 2-(4-cyanoanilino)-3-hydroxypropanoate
CID 62005114
2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133314572
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774

Frequently Asked Questions

What is the IUPAC name of [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate?
The IUPAC name of [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate (CID 150167732) is [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate.
What is the SMILES notation for [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate?
The canonical SMILES for [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate is COc1cc(F)c(C(Nc2ccc(C#N)cc2)OC(C)=O)cc1OC.
What is the InChIKey of [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate?
The InChIKey is FITJGZHJDGNXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-11(22)25-18(21-13-6-4-12(10-20)5-7-13)14-8-16(23-2)17(24-3)9-15(14)19/h4-9,18,21H,1-3H3.
What are the key properties of [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate?
[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate has a molecular weight of 344.34 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate is sourced from PubChem (CID 150167732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).