ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate

C36H40N2O3S — CID 91315230

IUPACethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC=C(c2ccc(C#CCN(C)C)cc2)c2ccc(C#CCN(C)C)cc2)cc1C
InChIInChI=1S/C36H40N2O3S/c1-7-40-36(39)27-41-35-21-20-33(26-28(35)2)42-25-22-34(31-16-12-29(13-17-31)10-8-23-37(3)4)32-18-14-30(15-19-32)11-9-24-38(5)6/h12-22,26H,7,23-25,27H2,1-6H3
InChIKeyNWSGGIGPYQSABB-UHFFFAOYSA-N
MW580.79 g/mol
LogP5.99
Rot. Bonds11

About ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate

ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate (PubChem CID 91315230) has the molecular formula C36H40N2O3S and a molecular weight of 580.79 g/mol. Its IUPAC name is ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
PubChem CID91315230
Molecular FormulaC36H40N2O3S
Molecular Weight580.79 g/mol
Exact Mass580.28
IUPAC Nameethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCC=C(c2ccc(C#CCN(C)C)cc2)c2ccc(C#CCN(C)C)cc2)cc1C
InChIInChI=1S/C36H40N2O3S/c1-7-40-36(39)27-41-35-21-20-33(26-28(35)2)42-25-22-34(31-16-12-29(13-17-31)10-8-23-37(3)4)32-18-14-30(15-19-32)11-9-24-38(5)6/h12-22,26H,7,23-25,27H2,1-6H3
InChIKeyNWSGGIGPYQSABB-UHFFFAOYSA-N
XLogP5.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[3,3-bis(4-chlorophenyl)prop-2-enylsulfanyl]-2-chlorophenoxy]acetate
CID 68575677
methyl 2-[4-[3-(4-cyclopropylsulfanylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 91530092
2-[4-[3,3-bis[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11671599
ethyl 2-[2-methyl-4-[3-(5-methylthiophen-2-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanylphenoxy]acetate
CID 91169719
methyl 2-[4-[(Z)-3-(4-cyclopropylphenyl)-3-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 86629305
ethyl 2-[4-[3-(1-benzothiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetate
CID 90754515
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[2-methyl-4-[(Z)-3-phenyl-3-[4-(1,1,2-trifluoroethyl)phenyl]prop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577089
CID 89085606
CID 89085606
methyl 2-[4-[3,3-bis(2-ethynylphenyl)prop-2-enylsulfanyl]-2-methylphenoxy]acetate
CID 87216981
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate (CID 91315230) is ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(SCC=C(c2ccc(C#CCN(C)C)cc2)c2ccc(C#CCN(C)C)cc2)cc1C.
What is the InChIKey of ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
The InChIKey is NWSGGIGPYQSABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O3S/c1-7-40-36(39)27-41-35-21-20-33(26-28(35)2)42-25-22-34(31-16-12-29(13-17-31)10-8-23-37(3)4)32-18-14-30(15-19-32)11-9-24-38(5)6/h12-22,26H,7,23-25,27H2,1-6H3.
What are the key properties of ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate?
ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate has a molecular weight of 580.79 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3,3-bis[4-[3-(dimethylamino)prop-1-ynyl]phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 91315230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).