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

C27H18Cl3F3N2O5 — CID 87435898

IUPAC2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H18Cl3F3N2O5/c1-2-35(40-21-10-8-17(28)13-20(21)30)26(38)23-24(18-9-3-14(11-19(18)29)12-22(36)37)34-39-25(23)15-4-6-16(7-5-15)27(31,32)33/h3-11,13H,2,12H2,1H3,(H,36,37)
InChIKeyDOCYFKUTCHNZTL-UHFFFAOYSA-N
MW613.80 g/mol
LogP8.07
Rot. Bonds8

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

2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 87435898) has the molecular formula C27H18Cl3F3N2O5 and a molecular weight of 613.80 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID87435898
Molecular FormulaC27H18Cl3F3N2O5
Molecular Weight613.80 g/mol
Exact Mass612.02
IUPAC Name2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H18Cl3F3N2O5/c1-2-35(40-21-10-8-17(28)13-20(21)30)26(38)23-24(18-9-3-14(11-19(18)29)12-22(36)37)34-39-25(23)15-4-6-16(7-5-15)27(31,32)33/h3-11,13H,2,12H2,1H3,(H,36,37)
InChIKeyDOCYFKUTCHNZTL-UHFFFAOYSA-N
XLogP8.07
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[(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-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid (CID 87435898) is 2-[3-chloro-4-[4-[(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-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid is CCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is DOCYFKUTCHNZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3F3N2O5/c1-2-35(40-21-10-8-17(28)13-20(21)30)26(38)23-24(18-9-3-14(11-19(18)29)12-22(36)37)34-39-25(23)15-4-6-16(7-5-15)27(31,32)33/h3-11,13H,2,12H2,1H3,(H,36,37).
What are the key properties of 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-chloro-4-[4-[(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 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 87435898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).