2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid

C24H20Cl2FNO5 — CID 171481840

IUPAC2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid
SMILESCOc1cc(F)cc(C(=O)c2cc(C)c(Oc3c(Cl)cc(C(N)C(=O)O)cc3Cl)c(C)c2)c1
InChIInChI=1S/C24H20Cl2FNO5/c1-11-4-14(21(29)15-6-16(27)10-17(7-15)32-3)5-12(2)22(11)33-23-18(25)8-13(9-19(23)26)20(28)24(30)31/h4-10,20H,28H2,1-3H3,(H,30,31)
InChIKeyGOECXVKXDAKSBQ-UHFFFAOYSA-N
MW492.33 g/mol
LogP5.87
Rot. Bonds7

About 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid

2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid (PubChem CID 171481840) has the molecular formula C24H20Cl2FNO5 and a molecular weight of 492.33 g/mol. Its IUPAC name is 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid
PubChem CID171481840
Molecular FormulaC24H20Cl2FNO5
Molecular Weight492.33 g/mol
Exact Mass491.07
IUPAC Name2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid
SMILESCOc1cc(F)cc(C(=O)c2cc(C)c(Oc3c(Cl)cc(C(N)C(=O)O)cc3Cl)c(C)c2)c1
InChIInChI=1S/C24H20Cl2FNO5/c1-11-4-14(21(29)15-6-16(27)10-17(7-15)32-3)5-12(2)22(11)33-23-18(25)8-13(9-19(23)26)20(28)24(30)31/h4-10,20H,28H2,1-3H3,(H,30,31)
InChIKeyGOECXVKXDAKSBQ-UHFFFAOYSA-N
XLogP5.87
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid (CID 171481840) is 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid is COc1cc(F)cc(C(=O)c2cc(C)c(Oc3c(Cl)cc(C(N)C(=O)O)cc3Cl)c(C)c2)c1.
What is the InChIKey of 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid?
The InChIKey is GOECXVKXDAKSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FNO5/c1-11-4-14(21(29)15-6-16(27)10-17(7-15)32-3)5-12(2)22(11)33-23-18(25)8-13(9-19(23)26)20(28)24(30)31/h4-10,20H,28H2,1-3H3,(H,30,31).
What are the key properties of 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid?
2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid has a molecular weight of 492.33 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3,5-dichloro-4-[4-(3-fluoro-5-methoxybenzoyl)-2,6-dimethylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 171481840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).