2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid

C27H18Cl3F3N2O5 — CID 11599755

IUPAC2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl3F3N2O5/c28-17-6-8-21(20(30)13-17)39-10-9-34-26(38)23-24(18-7-1-14(11-19(18)29)12-22(36)37)35-40-25(23)15-2-4-16(5-3-15)27(31,32)33/h1-8,11,13H,9-10,12H2,(H,34,38)(H,36,37)
InChIKeyDDNWVNNNFOVUEU-UHFFFAOYSA-N
MW613.80 g/mol
LogP7.42
Rot. Bonds9

About 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid

2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 11599755) has the molecular formula C27H18Cl3F3N2O5 and a molecular weight of 613.80 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID11599755
Molecular FormulaC27H18Cl3F3N2O5
Molecular Weight613.80 g/mol
Exact Mass612.02
IUPAC Name2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C27H18Cl3F3N2O5/c28-17-6-8-21(20(30)13-17)39-10-9-34-26(38)23-24(18-7-1-14(11-19(18)29)12-22(36)37)35-40-25(23)15-2-4-16(5-3-15)27(31,32)33/h1-8,11,13H,9-10,12H2,(H,34,38)(H,36,37)
InChIKeyDDNWVNNNFOVUEU-UHFFFAOYSA-N
XLogP7.42
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid (CID 11599755) is 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is DDNWVNNNFOVUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3F3N2O5/c28-17-6-8-21(20(30)13-17)39-10-9-34-26(38)23-24(18-7-1-14(11-19(18)29)12-22(36)37)35-40-25(23)15-2-4-16(5-3-15)27(31,32)33/h1-8,11,13H,9-10,12H2,(H,34,38)(H,36,37).
What are the key properties of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 613.80 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 11599755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).