2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid

C23H17Cl2F3N2O5 — CID 138583947

IUPAC2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2F3N2O5/c24-17-9-14(10-18(25)21(17)16-3-1-2-4-19(16)35-23(26,27)28)30-22(33)29-11-13-5-7-15(8-6-13)34-12-20(31)32/h1-10H,11-12H2,(H,31,32)(H2,29,30,33)
InChIKeyASMNKUXZISSZDF-UHFFFAOYSA-N
MW529.30 g/mol
LogP6.34
Rot. Bonds8

About 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid

2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid (PubChem CID 138583947) has the molecular formula C23H17Cl2F3N2O5 and a molecular weight of 529.30 g/mol. Its IUPAC name is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid
PubChem CID138583947
Molecular FormulaC23H17Cl2F3N2O5
Molecular Weight529.30 g/mol
Exact Mass528.05
IUPAC Name2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C23H17Cl2F3N2O5/c24-17-9-14(10-18(25)21(17)16-3-1-2-4-19(16)35-23(26,27)28)30-22(33)29-11-13-5-7-15(8-6-13)34-12-20(31)32/h1-10H,11-12H2,(H,31,32)(H2,29,30,33)
InChIKeyASMNKUXZISSZDF-UHFFFAOYSA-N
XLogP6.34
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.30
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid (CID 138583947) is 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid?
The InChIKey is ASMNKUXZISSZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O5/c24-17-9-14(10-18(25)21(17)16-3-1-2-4-19(16)35-23(26,27)28)30-22(33)29-11-13-5-7-15(8-6-13)34-12-20(31)32/h1-10H,11-12H2,(H,31,32)(H2,29,30,33).
What are the key properties of 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid?
2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid has a molecular weight of 529.30 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 138583947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).