methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate

C29H24O3S — CID 87216981

IUPACmethyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate
SMILESC#Cc1ccccc1C(=CCSc1ccc(OCC(=O)OC)c(C)c1)c1ccccc1C#C
InChIInChI=1S/C29H24O3S/c1-5-22-11-7-9-13-25(22)27(26-14-10-8-12-23(26)6-2)17-18-33-24-15-16-28(21(3)19-24)32-20-29(30)31-4/h1-2,7-17,19H,18,20H2,3-4H3
InChIKeyWNTSEHBNUOUMNA-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.73
Rot. Bonds8

About methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate

methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 87216981) has the molecular formula C29H24O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate
PubChem CID87216981
Molecular FormulaC29H24O3S
Molecular Weight452.58 g/mol
Exact Mass452.14
IUPAC Namemethyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate
SMILESC#Cc1ccccc1C(=CCSc1ccc(OCC(=O)OC)c(C)c1)c1ccccc1C#C
InChIInChI=1S/C29H24O3S/c1-5-22-11-7-9-13-25(22)27(26-14-10-8-12-23(26)6-2)17-18-33-24-15-16-28(21(3)19-24)32-20-29(30)31-4/h1-2,7-17,19H,18,20H2,3-4H3
InChIKeyWNTSEHBNUOUMNA-UHFFFAOYSA-N
XLogP5.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate (CID 87216981) is methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate is C#Cc1ccccc1C(=CCSc1ccc(OCC(=O)OC)c(C)c1)c1ccccc1C#C.
What is the InChIKey of methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is WNTSEHBNUOUMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O3S/c1-5-22-11-7-9-13-25(22)27(26-14-10-8-12-23(26)6-2)17-18-33-24-15-16-28(21(3)19-24)32-20-29(30)31-4/h1-2,7-17,19H,18,20H2,3-4H3.
What are the key properties of methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 452.58 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 87216981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).