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

C30H27F3O4S — CID 91027654

IUPAC[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(SCC=C(C#Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C30H27F3O4S/c1-4-5-29(34)37-36-28-17-16-27(20-21(28)2)38-19-18-24(9-6-22-7-14-26(35-3)15-8-22)23-10-12-25(13-11-23)30(31,32)33/h7-8,10-18,20H,4-5,19H2,1-3H3
InChIKeyHUAYJVKFCIUVPK-UHFFFAOYSA-N
MW540.60 g/mol
LogP7.89
Rot. Bonds9

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

[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate (PubChem CID 91027654) has the molecular formula C30H27F3O4S and a molecular weight of 540.60 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate.

Molecular Properties

Compound Name[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate
PubChem CID91027654
Molecular FormulaC30H27F3O4S
Molecular Weight540.60 g/mol
Exact Mass540.16
IUPAC Name[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate
SMILESCCCC(=O)OOc1ccc(SCC=C(C#Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C30H27F3O4S/c1-4-5-29(34)37-36-28-17-16-27(20-21(28)2)38-19-18-24(9-6-22-7-14-26(35-3)15-8-22)23-10-12-25(13-11-23)30(31,32)33/h7-8,10-18,20H,4-5,19H2,1-3H3
InChIKeyHUAYJVKFCIUVPK-UHFFFAOYSA-N
XLogP7.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] acetate
CID 91448487
2-[4-[(Z)-5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11692128
2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 73063637
[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate
CID 90747453
carbon dioxide;1-methoxy-2-methyl-4-[2-[[4-(trifluoromethyl)phenoxy]methyl]butylsulfanyl]benzene
CID 159280522
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856
ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate
CID 90754515
carbon dioxide;4-[2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-1-methoxy-2-methylbenzene
CID 159554415
carbon dioxide;4-[3,3-difluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanyl-2-methyl-1-propoxybenzene
CID 159491499
methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate
CID 86629299
ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
CID 91315230
1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]naphthalene
CID 70657660

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] butaneperoxoate?
The IUPAC name of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate (CID 91027654) is [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate.
What is the SMILES notation for [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate?
The canonical SMILES for [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate is CCCC(=O)OOc1ccc(SCC=C(C#Cc2ccc(OC)cc2)c2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate?
The InChIKey is HUAYJVKFCIUVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3O4S/c1-4-5-29(34)37-36-28-17-16-27(20-21(28)2)38-19-18-24(9-6-22-7-14-26(35-3)15-8-22)23-10-12-25(13-11-23)30(31,32)33/h7-8,10-18,20H,4-5,19H2,1-3H3.
What are the key properties of [4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate?
[4-[5-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pent-2-en-4-ynyl]sulfanyl-2-methylphenyl] butaneperoxoate has a molecular weight of 540.60 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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] butaneperoxoate is sourced from PubChem (CID 91027654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).