2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

C31H25F3N2O4 — CID 23633779

IUPAC2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
SMILESCc1cc(OC/C=C(\c2ccc(C#CCn3cccn3)cc2)c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C31H25F3N2O4/c1-22-20-27(13-14-29(22)40-21-30(37)38)39-19-15-28(25-9-11-26(12-10-25)31(32,33)34)24-7-5-23(6-8-24)4-2-17-36-18-3-16-35-36/h3,5-16,18,20H,17,19,21H2,1H3,(H,37,38)/b28-15+
InChIKeyKZORPIGUVCNIKN-RWPZCVJISA-N
MW546.55 g/mol
LogP6.24
Rot. Bonds9

About 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid

2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (PubChem CID 23633779) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
PubChem CID23633779
Molecular FormulaC31H25F3N2O4
Molecular Weight546.55 g/mol
Exact Mass546.18
IUPAC Name2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
SMILESCc1cc(OC/C=C(\c2ccc(C#CCn3cccn3)cc2)c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIInChI=1S/C31H25F3N2O4/c1-22-20-27(13-14-29(22)40-21-30(37)38)39-19-15-28(25-9-11-26(12-10-25)31(32,33)34)24-7-5-23(6-8-24)4-2-17-36-18-3-16-35-36/h3,5-16,18,20H,17,19,21H2,1H3,(H,37,38)/b28-15+
InChIKeyKZORPIGUVCNIKN-RWPZCVJISA-N
XLogP6.24
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]methoxy]acetic acid
CID 23017109
3-[2-(2-Naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid
CID 44520992
[6-(4-Benzhydryl-pyrazol-1-ylmethyl)-7,8-dihydro-naphthalen-1-yloxy]-acetic acid
CID 10321522
[6-(4-Benzhydryl-pyrazol-1-ylmethyl)-5,6,7,8-tetrahydro-naphthalen-1-yloxy]-acetic acid
CID 9955518
{5-[2-(4-Benzhydryl-pyrazol-1-yl)-ethyl]-5,6,7,8-tetrahydro-naphthalen-1-yloxy}-acetic acid
CID 15236833
(Z)-2-(4-(4-(4-bromophenyl)-7-(1H-pyrazol-1-yl)hept-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid
CID 44432850
{5-[2-(4-Benzhydryl-pyrazol-1-yl)-ethyl]-7,8-dihydro-naphthalen-1-yloxy}-acetic acid
CID 44267380
2-[2-methyl-4-[1-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethoxy]phenoxy]acetic Acid
CID 10320708
2-[2-methyl-4-[[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]phenoxy]acetic Acid
CID 10387406
2-[2-methyl-4-[2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic Acid
CID 10456308
2-[2-methyl-4-[(2S)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid
CID 10456309
2-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenoxy]acetic acid
CID 10478829

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid (CID 23633779) is 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is Cc1cc(OC/C=C(\c2ccc(C#CCn3cccn3)cc2)c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
The InChIKey is KZORPIGUVCNIKN-RWPZCVJISA-N. The full InChI is InChI=1S/C31H25F3N2O4/c1-22-20-27(13-14-29(22)40-21-30(37)38)39-19-15-28(25-9-11-26(12-10-25)31(32,33)34)24-7-5-23(6-8-24)4-2-17-36-18-3-16-35-36/h3,5-16,18,20H,17,19,21H2,1H3,(H,37,38)/b28-15+.
What are the key properties of 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid?
2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid has a molecular weight of 546.55 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[(E)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetic acid is sourced from PubChem (CID 23633779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).