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

C27H18Cl3F3N2O5 — CID 87435751

IUPAC2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1cc(F)c(F)c(F)c1C
InChIInChI=1S/C27H18Cl3F3N2O5/c1-3-35(40-20-7-5-14(28)10-18(20)30)27(38)22-25(15-6-4-13(8-17(15)29)9-21(36)37)34-39-26(22)16-11-19(31)24(33)23(32)12(16)2/h4-8,10-11H,3,9H2,1-2H3,(H,36,37)
InChIKeyBMGSGBNDPKTCIB-UHFFFAOYSA-N
MW613.80 g/mol
LogP7.78
Rot. Bonds8

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

2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 87435751) 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-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID87435751
Molecular FormulaC27H18Cl3F3N2O5
Molecular Weight613.80 g/mol
Exact Mass612.02
IUPAC Name2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1cc(F)c(F)c(F)c1C
InChIInChI=1S/C27H18Cl3F3N2O5/c1-3-35(40-20-7-5-14(28)10-18(20)30)27(38)22-25(15-6-4-13(8-17(15)29)9-21(36)37)34-39-26(22)16-11-19(31)24(33)23(32)12(16)2/h4-8,10-11H,3,9H2,1-2H3,(H,36,37)
InChIKeyBMGSGBNDPKTCIB-UHFFFAOYSA-N
XLogP7.78
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 ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (CID 87435751) is 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is CCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1cc(F)c(F)c(F)c1C.
What is the InChIKey of 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is BMGSGBNDPKTCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl3F3N2O5/c1-3-35(40-20-7-5-14(28)10-18(20)30)27(38)22-25(15-6-4-13(8-17(15)29)9-21(36)37)34-39-26(22)16-11-19(31)24(33)23(32)12(16)2/h4-8,10-11H,3,9H2,1-2H3,(H,36,37).
What are the key properties of 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 613.80 g/mol, XLogP of 7.78, 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-(3,4,5-trifluoro-2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 87435751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).