[7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol

C20H15Cl2F4NO2 — CID 121438020

IUPAC[7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol
SMILESOCc1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C20H15Cl2F4NO2/c21-15-6-11(7-16(22)18(15)23)19(20(24,25)26)8-17(27-29-19)14-5-4-10(9-28)12-2-1-3-13(12)14/h4-7,28H,1-3,8-9H2
InChIKeyZKWVNJHEQYHOIA-UHFFFAOYSA-N
MW448.24 g/mol
LogP5.70
Rot. Bonds3

About [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol

[7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol (PubChem CID 121438020) has the molecular formula C20H15Cl2F4NO2 and a molecular weight of 448.24 g/mol. Its IUPAC name is [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol.

Molecular Properties

Compound Name[7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol
PubChem CID121438020
Molecular FormulaC20H15Cl2F4NO2
Molecular Weight448.24 g/mol
Exact Mass447.04
IUPAC Name[7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol
SMILESOCc1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2
InChIInChI=1S/C20H15Cl2F4NO2/c21-15-6-11(7-16(22)18(15)23)19(20(24,25)26)8-17(27-29-19)14-5-4-10(9-28)12-2-1-3-13(12)14/h4-7,28H,1-3,8-9H2
InChIKeyZKWVNJHEQYHOIA-UHFFFAOYSA-N
XLogP5.70
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.24
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzofuran-7-yl]methyl]propanamide
CID 156870017
7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1-methylsulfonylazetidin-3-yl)-2,3-dihydro-1H-indene-4-carboxamide
CID 135151250
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1-benzothiophene-7-carboxylic acid
CID 121439305
3-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylic acid
CID 71471634
5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-amine
CID 164873478
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1-benzothiophene-7-carboxylic acid
CID 146303343
3-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 154015198
(5R)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 71679649
(5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 71679810
methyl 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydrofuro[3,2-c]pyridine-7-carboxylate
CID 166155907
[1-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-5,6-dihydro-4H-cyclopenta[c]thiophen-3-yl] N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]carbamate
CID 118035753
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone
CID 57489479

Frequently Asked Questions

What is the IUPAC name of [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol?
The IUPAC name of [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol (CID 121438020) is [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol.
What is the SMILES notation for [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol?
The canonical SMILES for [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol is OCc1ccc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)c2c1CCC2.
What is the InChIKey of [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol?
The InChIKey is ZKWVNJHEQYHOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F4NO2/c21-15-6-11(7-16(22)18(15)23)19(20(24,25)26)8-17(27-29-19)14-5-4-10(9-28)12-2-1-3-13(12)14/h4-7,28H,1-3,8-9H2.
What are the key properties of [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol?
[7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol has a molecular weight of 448.24 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-4-yl]methanol is sourced from PubChem (CID 121438020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).