tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate

C29H24Cl2F3NO3 — CID 58525733

IUPACtert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)/C2=C/c2ccccc2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C29H24Cl2F3NO3/c1-17-12-19(10-11-23(17)26(36)37-27(2,3)4)25-24(13-18-8-6-5-7-9-18)28(38-35-25,29(32,33)34)20-14-21(30)16-22(31)15-20/h5-16H,1-4H3/b24-13+
InChIKeyCAKBXEBALLIPFV-ZMOGYAJESA-N
MW562.42 g/mol
LogP8.53
Rot. Bonds4

About tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate

tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate (PubChem CID 58525733) has the molecular formula C29H24Cl2F3NO3 and a molecular weight of 562.42 g/mol. Its IUPAC name is tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
PubChem CID58525733
Molecular FormulaC29H24Cl2F3NO3
Molecular Weight562.42 g/mol
Exact Mass561.11
IUPAC Nametert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)/C2=C/c2ccccc2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C29H24Cl2F3NO3/c1-17-12-19(10-11-23(17)26(36)37-27(2,3)4)25-24(13-18-8-6-5-7-9-18)28(38-35-25,29(32,33)34)20-14-21(30)16-22(31)15-20/h5-16H,1-4H3/b24-13+
InChIKeyCAKBXEBALLIPFV-ZMOGYAJESA-N
XLogP8.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate (CID 58525733) is tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)/C2=C/c2ccccc2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
The InChIKey is CAKBXEBALLIPFV-ZMOGYAJESA-N. The full InChI is InChI=1S/C29H24Cl2F3NO3/c1-17-12-19(10-11-23(17)26(36)37-27(2,3)4)25-24(13-18-8-6-5-7-9-18)28(38-35-25,29(32,33)34)20-14-21(30)16-22(31)15-20/h5-16H,1-4H3/b24-13+.
What are the key properties of tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate?
tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate has a molecular weight of 562.42 g/mol, XLogP of 8.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4E)-4-benzylidene-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-3-yl]-2-methylbenzoate is sourced from PubChem (CID 58525733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).