methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate

C31H29F3N2O3 — CID 57443362

IUPACmethyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3C(F)(F)F)cc2C)c1
InChIInChI=1S/C31H29F3N2O3/c1-20(2)26-18-35-36(28-11-6-5-10-27(28)31(32,33)34)29(26)19-39-25-15-14-23(21(3)16-25)13-12-22-8-7-9-24(17-22)30(37)38-4/h5-18,20H,19H2,1-4H3/b13-12+
InChIKeyUDNOIRKUBPWPHF-OUKQBFOZSA-N
MW534.58 g/mol
LogP7.86
Rot. Bonds8

About methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate

methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate (PubChem CID 57443362) has the molecular formula C31H29F3N2O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
PubChem CID57443362
Molecular FormulaC31H29F3N2O3
Molecular Weight534.58 g/mol
Exact Mass534.21
IUPAC Namemethyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3C(F)(F)F)cc2C)c1
InChIInChI=1S/C31H29F3N2O3/c1-20(2)26-18-35-36(28-11-6-5-10-27(28)31(32,33)34)29(26)19-39-25-15-14-23(21(3)16-25)13-12-22-8-7-9-24(17-22)30(37)38-4/h5-18,20H,19H2,1-4H3/b13-12+
InChIKeyUDNOIRKUBPWPHF-OUKQBFOZSA-N
XLogP7.86
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate?
The IUPAC name of methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate (CID 57443362) is methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate is COC(=O)c1cccc(/C=C/c2ccc(OCc3c(C(C)C)cnn3-c3ccccc3C(F)(F)F)cc2C)c1.
What is the InChIKey of methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate?
The InChIKey is UDNOIRKUBPWPHF-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H29F3N2O3/c1-20(2)26-18-35-36(28-11-6-5-10-27(28)31(32,33)34)29(26)19-39-25-15-14-23(21(3)16-25)13-12-22-8-7-9-24(17-22)30(37)38-4/h5-18,20H,19H2,1-4H3/b13-12+.
What are the key properties of methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate?
methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate has a molecular weight of 534.58 g/mol, XLogP of 7.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate is sourced from PubChem (CID 57443362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).