2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

C24H18Cl2F3NO4 — CID 24738551

IUPAC2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C24H18Cl2F3NO4/c1-13(2)30(22(31)14-7-9-18(25)19(26)11-14)20-10-8-15(12-16(20)23(32)33)34-21-6-4-3-5-17(21)24(27,28)29/h3-13H,1-2H3,(H,32,33)
InChIKeySPPJZIOMWYEJHW-UHFFFAOYSA-N
MW512.31 g/mol
LogP7.56
Rot. Bonds6

About 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid

2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (PubChem CID 24738551) has the molecular formula C24H18Cl2F3NO4 and a molecular weight of 512.31 g/mol. Its IUPAC name is 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
PubChem CID24738551
Molecular FormulaC24H18Cl2F3NO4
Molecular Weight512.31 g/mol
Exact Mass511.06
IUPAC Name2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
SMILESCC(C)N(C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C24H18Cl2F3NO4/c1-13(2)30(22(31)14-7-9-18(25)19(26)11-14)20-10-8-15(12-16(20)23(32)33)34-21-6-4-3-5-17(21)24(27,28)29/h3-13H,1-2H3,(H,32,33)
InChIKeySPPJZIOMWYEJHW-UHFFFAOYSA-N
XLogP7.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.31
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The IUPAC name of 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid (CID 24738551) is 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The canonical SMILES for 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid is CC(C)N(C(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Oc2ccccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
The InChIKey is SPPJZIOMWYEJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3NO4/c1-13(2)30(22(31)14-7-9-18(25)19(26)11-14)20-10-8-15(12-16(20)23(32)33)34-21-6-4-3-5-17(21)24(27,28)29/h3-13H,1-2H3,(H,32,33).
What are the key properties of 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid?
2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid has a molecular weight of 512.31 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid is sourced from PubChem (CID 24738551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).