[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate

C28H23F3O3S — CID 91448487

IUPAC[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate
SMILESCOc1ccc(C#CC(=CCSc2ccc(OC(C)=O)c(C)c2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H23F3O3S/c1-19-18-26(14-15-27(19)34-20(2)32)35-17-16-23(7-4-21-5-12-25(33-3)13-6-21)22-8-10-24(11-9-22)28(29,30)31/h5-6,8-16,18H,17H2,1-3H3
InChIKeyPQHJBDNZBJJJKB-UHFFFAOYSA-N
MW496.55 g/mol
LogP7.18
Rot. Bonds6

About [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate

[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate (PubChem CID 91448487) has the molecular formula C28H23F3O3S and a molecular weight of 496.55 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate
PubChem CID91448487
Molecular FormulaC28H23F3O3S
Molecular Weight496.55 g/mol
Exact Mass496.13
IUPAC Name[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate
SMILESCOc1ccc(C#CC(=CCSc2ccc(OC(C)=O)c(C)c2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H23F3O3S/c1-19-18-26(14-15-27(19)34-20(2)32)35-17-16-23(7-4-21-5-12-25(33-3)13-6-21)22-8-10-24(11-9-22)28(29,30)31/h5-6,8-16,18H,17H2,1-3H3
InChIKeyPQHJBDNZBJJJKB-UHFFFAOYSA-N
XLogP7.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate?
The IUPAC name of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate (CID 91448487) is [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate.
What is the SMILES notation for [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate?
The canonical SMILES for [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate is COc1ccc(C#CC(=CCSc2ccc(OC(C)=O)c(C)c2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate?
The InChIKey is PQHJBDNZBJJJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3O3S/c1-19-18-26(14-15-27(19)34-20(2)32)35-17-16-23(7-4-21-5-12-25(33-3)13-6-21)22-8-10-24(11-9-22)28(29,30)31/h5-6,8-16,18H,17H2,1-3H3.
What are the key properties of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate?
[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate has a molecular weight of 496.55 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate is sourced from PubChem (CID 91448487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).