2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid

C27H20BrF3O4 — CID 23656548

IUPAC2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C(\C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C27H20BrF3O4/c1-18-16-24(12-13-25(18)35-17-26(32)33)34-15-14-21(20-6-10-23(28)11-7-20)5-2-19-3-8-22(9-4-19)27(29,30)31/h3-4,6-14,16H,15,17H2,1H3,(H,32,33)/b21-14+
InChIKeyNWQRCIMQYXJWJG-KGENOOAVSA-N
MW545.35 g/mol
LogP6.75
Rot. Bonds7

About 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid

2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid (PubChem CID 23656548) has the molecular formula C27H20BrF3O4 and a molecular weight of 545.35 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid
PubChem CID23656548
Molecular FormulaC27H20BrF3O4
Molecular Weight545.35 g/mol
Exact Mass544.05
IUPAC Name2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OC/C=C(\C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O
InChIInChI=1S/C27H20BrF3O4/c1-18-16-24(12-13-25(18)35-17-26(32)33)34-15-14-21(20-6-10-23(28)11-7-20)5-2-19-3-8-22(9-4-19)27(29,30)31/h3-4,6-14,16H,15,17H2,1H3,(H,32,33)/b21-14+
InChIKeyNWQRCIMQYXJWJG-KGENOOAVSA-N
XLogP6.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.35
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid (CID 23656548) is 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C(\C#Cc2ccc(C(F)(F)F)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid?
The InChIKey is NWQRCIMQYXJWJG-KGENOOAVSA-N. The full InChI is InChI=1S/C27H20BrF3O4/c1-18-16-24(12-13-25(18)35-17-26(32)33)34-15-14-21(20-6-10-23(28)11-7-20)5-2-19-3-8-22(9-4-19)27(29,30)31/h3-4,6-14,16H,15,17H2,1H3,(H,32,33)/b21-14+.
What are the key properties of 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid?
2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid has a molecular weight of 545.35 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(4-bromophenyl)-5-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 23656548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).