[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid

C24H17Cl2F3N2O4 — CID 172679642

IUPAC[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1ON(C(=O)O)c1ccccc1
InChIInChI=1S/C24H17Cl2F3N2O4/c1-14-7-8-15(9-21(14)34-31(22(32)33)19-5-3-2-4-6-19)20-13-23(35-30-20,24(27,28)29)16-10-17(25)12-18(26)11-16/h2-12H,13H2,1H3,(H,32,33)
InChIKeyAFIHCLWQPZMVJG-UHFFFAOYSA-N
MW525.31 g/mol
LogP7.36
Rot. Bonds5

About [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid

[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid (PubChem CID 172679642) has the molecular formula C24H17Cl2F3N2O4 and a molecular weight of 525.31 g/mol. Its IUPAC name is [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid.

Molecular Properties

Compound Name[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid
PubChem CID172679642
Molecular FormulaC24H17Cl2F3N2O4
Molecular Weight525.31 g/mol
Exact Mass524.05
IUPAC Name[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid
SMILESCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1ON(C(=O)O)c1ccccc1
InChIInChI=1S/C24H17Cl2F3N2O4/c1-14-7-8-15(9-21(14)34-31(22(32)33)19-5-3-2-4-6-19)20-13-23(35-30-20,24(27,28)29)16-10-17(25)12-18(26)11-16/h2-12H,13H2,1H3,(H,32,33)
InChIKeyAFIHCLWQPZMVJG-UHFFFAOYSA-N
XLogP7.36
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.31
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-methyl-N-phenylaniline
CID 66726674
tert-butyl-[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]carbamic acid
CID 66696736
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]benzamide
CID 59355612
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
ethane;methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 143943224
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenylbenzoate
CID 66785131
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]pyridine-2-carboxamide
CID 59355597
methyl 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-hydroxyiminoacetate
CID 173073852
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
CID 86715965

Frequently Asked Questions

What is the IUPAC name of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid?
The IUPAC name of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid (CID 172679642) is [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid.
What is the SMILES notation for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid?
The canonical SMILES for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid is Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1ON(C(=O)O)c1ccccc1.
What is the InChIKey of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid?
The InChIKey is AFIHCLWQPZMVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O4/c1-14-7-8-15(9-21(14)34-31(22(32)33)19-5-3-2-4-6-19)20-13-23(35-30-20,24(27,28)29)16-10-17(25)12-18(26)11-16/h2-12H,13H2,1H3,(H,32,33).
What are the key properties of [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid?
[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid has a molecular weight of 525.31 g/mol, XLogP of 7.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenoxy]-phenylcarbamic acid is sourced from PubChem (CID 172679642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).