benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol

C27H23Cl2F3N2O4 — CID 174732509

IUPACbenzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESO=COCc1ccccc1.OC1(c2ccc(C3=NO[C@@](c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)CNC1
InChIInChI=1S/C19H15Cl2F3N2O2.C8H8O2/c20-14-5-13(6-15(21)7-14)18(19(22,23)24)8-16(26-28-18)11-1-3-12(4-2-11)17(27)9-25-10-17;9-7-10-6-8-4-2-1-3-5-8/h1-7,25,27H,8-10H2;1-5,7H,6H2/t18-;/m0./s1
InChIKeyARXDOFYYDHDZRX-FERBBOLQSA-N
MW567.39 g/mol
LogP5.73
Rot. Bonds6

About benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol

benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (PubChem CID 174732509) has the molecular formula C27H23Cl2F3N2O4 and a molecular weight of 567.39 g/mol. Its IUPAC name is benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.

Molecular Properties

Compound Namebenzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
PubChem CID174732509
Molecular FormulaC27H23Cl2F3N2O4
Molecular Weight567.39 g/mol
Exact Mass566.10
IUPAC Namebenzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
SMILESO=COCc1ccccc1.OC1(c2ccc(C3=NO[C@@](c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)CNC1
InChIInChI=1S/C19H15Cl2F3N2O2.C8H8O2/c20-14-5-13(6-15(21)7-14)18(19(22,23)24)8-16(26-28-18)11-1-3-12(4-2-11)17(27)9-25-10-17;9-7-10-6-8-4-2-1-3-5-8/h1-7,25,27H,8-10H2;1-5,7H,6H2/t18-;/m0./s1
InChIKeyARXDOFYYDHDZRX-FERBBOLQSA-N
XLogP5.73
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.39
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The IUPAC name of benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol (CID 174732509) is benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol.
What is the SMILES notation for benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The canonical SMILES for benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is O=COCc1ccccc1.OC1(c2ccc(C3=NO[C@@](c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)CNC1.
What is the InChIKey of benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
The InChIKey is ARXDOFYYDHDZRX-FERBBOLQSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O2.C8H8O2/c20-14-5-13(6-15(21)7-14)18(19(22,23)24)8-16(26-28-18)11-1-3-12(4-2-11)17(27)9-25-10-17;9-7-10-6-8-4-2-1-3-5-8/h1-7,25,27H,8-10H2;1-5,7H,6H2/t18-;/m0./s1.
What are the key properties of benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol?
benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol has a molecular weight of 567.39 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;3-[4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol is sourced from PubChem (CID 174732509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).