2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid

C17H15BrN2O4 — CID 22039511

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
SMILESCOc1cc(Br)c(C(Nc2ccc(C#N)cc2)C(=O)O)cc1OC
InChIInChI=1S/C17H15BrN2O4/c1-23-14-7-12(13(18)8-15(14)24-2)16(17(21)22)20-11-5-3-10(9-19)4-6-11/h3-8,16,20H,1-2H3,(H,21,22)
InChIKeyYEYQZWDUIUYYCO-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.58
Rot. Bonds6

About 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid

2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid (PubChem CID 22039511) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
PubChem CID22039511
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
SMILESCOc1cc(Br)c(C(Nc2ccc(C#N)cc2)C(=O)O)cc1OC
InChIInChI=1S/C17H15BrN2O4/c1-23-14-7-12(13(18)8-15(14)24-2)16(17(21)22)20-11-5-3-10(9-19)4-6-11/h3-8,16,20H,1-2H3,(H,21,22)
InChIKeyYEYQZWDUIUYYCO-UHFFFAOYSA-N
XLogP3.58
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-cyanoanilino)-2-[2-ethoxy-5-methoxy-3-(2-oxoethenoxy)phenyl]acetic acid
CID 87905047
2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 22039551
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-thiophen-3-ylphenyl)acetate
CID 22039462
[(4-cyanoanilino)-(2-fluoro-4,5-dimethoxyphenyl)methyl] acetate
CID 150167732
(2S)-N-benzyl-2-(4-cyanoanilino)-2-(4,5-dimethoxy-2-phenylmethoxyphenyl)acetamide
CID 70003619
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269
3-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenyl]propanoic acid
CID 70004176
4-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]butanoic acid
CID 23283390

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid (CID 22039511) is 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid is COc1cc(Br)c(C(Nc2ccc(C#N)cc2)C(=O)O)cc1OC.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid?
The InChIKey is YEYQZWDUIUYYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-23-14-7-12(13(18)8-15(14)24-2)16(17(21)22)20-11-5-3-10(9-19)4-6-11/h3-8,16,20H,1-2H3,(H,21,22).
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid?
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid has a molecular weight of 391.22 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid is sourced from PubChem (CID 22039511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).