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

C31H29F3N2O3 — CID 67527608

IUPACmethyl 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1cccc(C=Cc2ccc(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
InChIKeyUDNOIRKUBPWPHF-UHFFFAOYSA-N
MW534.58 g/mol
LogP7.86
Rot. Bonds8

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

methyl 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate (PubChem CID 67527608) has the molecular formula C31H29F3N2O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is methyl 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
PubChem CID67527608
Molecular FormulaC31H29F3N2O3
Molecular Weight534.58 g/mol
Exact Mass534.21
IUPAC Namemethyl 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1cccc(C=Cc2ccc(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
InChIKeyUDNOIRKUBPWPHF-UHFFFAOYSA-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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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
3-[[4-[[4-(2,6-dichlorophenyl)-1-propan-2-ylpyrazol-5-yl]methoxy]-N-methyl-2-(trifluoromethyl)anilino]methyl]benzoic acid
CID 171344037
3-(6-methoxynaphthalen-2-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 976921
(e)-3-[3-(4-Fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]-1-[5-methyl-2-(prop-2-ynyloxy)phenyl]prop-2-en-1-one
CID 129766977
2-(4-methoxyphenyl)-6-methyl-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzamide
CID 138983629
methyl (2S)-2-(6-methoxy-5-pyrazol-1-ylnaphthalen-2-yl)propanoate
CID 124117254
2-(5-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl benzoate
CID 1211014
(3-{1-[(2-fluoro[1,1'-biphenyl]-4-yl)oxy]ethyl}-1H-pyrazol-1-yl)(phenyl)methanone
CID 2765877
(3-{1-[(2-fluoro[1,1'-biphenyl]-4-yl)oxy]ethyl}-1H-pyrazol-1-yl)(4-methylphenyl)methanone
CID 2767753
(4-fluorophenyl)-[3-[(1S)-1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]methanone
CID 7086004
(4-Propan-2-ylphenyl) 1-benzyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 76312714

Frequently Asked Questions

What is the IUPAC name of methyl 3-[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-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate (CID 67527608) is methyl 3-[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-[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-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate is COC(=O)c1cccc(C=Cc2ccc(OCc3c(C(C)C)cnn3-c3ccccc3C(F)(F)F)cc2C)c1.
What is the InChIKey of methyl 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate?
The InChIKey is UDNOIRKUBPWPHF-UHFFFAOYSA-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.
What are the key properties of methyl 3-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate?
methyl 3-[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-[2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoate is sourced from PubChem (CID 67527608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).