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

C30H27F3N2O3 — CID 57443370

IUPAC3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C30H27F3N2O3/c1-19(2)25-17-34-35(27-10-5-4-9-26(27)30(31,32)33)28(25)18-38-24-14-13-22(20(3)15-24)12-11-21-7-6-8-23(16-21)29(36)37/h4-17,19H,18H2,1-3H3,(H,36,37)/b12-11+
InChIKeyBXGTXYUADNGOHI-VAWYXSNFSA-N
MW520.55 g/mol
LogP7.77
Rot. Bonds8

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

3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid (PubChem CID 57443370) has the molecular formula C30H27F3N2O3 and a molecular weight of 520.55 g/mol. Its IUPAC name is 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
PubChem CID57443370
Molecular FormulaC30H27F3N2O3
Molecular Weight520.55 g/mol
Exact Mass520.20
IUPAC Name3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1
InChIInChI=1S/C30H27F3N2O3/c1-19(2)25-17-34-35(27-10-5-4-9-26(27)30(31,32)33)28(25)18-38-24-14-13-22(20(3)15-24)12-11-21-7-6-8-23(16-21)29(36)37/h4-17,19H,18H2,1-3H3,(H,36,37)/b12-11+
InChIKeyBXGTXYUADNGOHI-VAWYXSNFSA-N
XLogP7.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid (CID 57443370) is 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2C(F)(F)F)ccc1/C=C/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?
The InChIKey is BXGTXYUADNGOHI-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H27F3N2O3/c1-19(2)25-17-34-35(27-10-5-4-9-26(27)30(31,32)33)28(25)18-38-24-14-13-22(20(3)15-24)12-11-21-7-6-8-23(16-21)29(36)37/h4-17,19H,18H2,1-3H3,(H,36,37)/b12-11+.
What are the key properties of 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid?
3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid has a molecular weight of 520.55 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 57443370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).