3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid

C26H23FN2O4 — CID 87506635

IUPAC3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1c(C#N)c(N)c(C(OC(=O)C(C)(C)C(=O)O)c2ccccc2)c(F)c1-c1ccccc1
InChIInChI=1S/C26H23FN2O4/c1-15-18(14-28)22(29)20(21(27)19(15)16-10-6-4-7-11-16)23(17-12-8-5-9-13-17)33-25(32)26(2,3)24(30)31/h4-13,23H,29H2,1-3H3,(H,30,31)
InChIKeyAGZOXAQWNWICGL-UHFFFAOYSA-N
MW446.48 g/mol
LogP5.00
Rot. Bonds6

About 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid

3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 87506635) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID87506635
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1c(C#N)c(N)c(C(OC(=O)C(C)(C)C(=O)O)c2ccccc2)c(F)c1-c1ccccc1
InChIInChI=1S/C26H23FN2O4/c1-15-18(14-28)22(29)20(21(27)19(15)16-10-6-4-7-11-16)23(17-12-8-5-9-13-17)33-25(32)26(2,3)24(30)31/h4-13,23H,29H2,1-3H3,(H,30,31)
InChIKeyAGZOXAQWNWICGL-UHFFFAOYSA-N
XLogP5.00
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 68584846
CID 68584846
CID 87506634
CID 87506634
CID 87506679
CID 87506679

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid (CID 87506635) is 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid is Cc1c(C#N)c(N)c(C(OC(=O)C(C)(C)C(=O)O)c2ccccc2)c(F)c1-c1ccccc1.
What is the InChIKey of 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is AGZOXAQWNWICGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-15-18(14-28)22(29)20(21(27)19(15)16-10-6-4-7-11-16)23(17-12-8-5-9-13-17)33-25(32)26(2,3)24(30)31/h4-13,23H,29H2,1-3H3,(H,30,31).
What are the key properties of 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid?
3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 446.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)-phenylmethoxy]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 87506635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).