1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one

C30H32O5S — CID 69306163

IUPAC1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2cc(OC(C)C)c(OC)cc2SCc2ccccc2)cc1OC(C)C
InChIInChI=1S/C30H32O5S/c1-20(2)34-28-16-22(13-15-26(28)32-5)12-14-25(31)24-17-29(35-21(3)4)27(33-6)18-30(24)36-19-23-10-8-7-9-11-23/h7-11,13,15-18,20-21H,19H2,1-6H3
InChIKeyJSUREWMMKQVPIO-UHFFFAOYSA-N
MW504.65 g/mol
LogP6.80
Rot. Bonds10

About 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one

1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one (PubChem CID 69306163) has the molecular formula C30H32O5S and a molecular weight of 504.65 g/mol. Its IUPAC name is 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one
PubChem CID69306163
Molecular FormulaC30H32O5S
Molecular Weight504.65 g/mol
Exact Mass504.20
IUPAC Name1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one
SMILESCOc1ccc(C#CC(=O)c2cc(OC(C)C)c(OC)cc2SCc2ccccc2)cc1OC(C)C
InChIInChI=1S/C30H32O5S/c1-20(2)34-28-16-22(13-15-26(28)32-5)12-14-25(31)24-17-29(35-21(3)4)27(33-6)18-30(24)36-19-23-10-8-7-9-11-23/h7-11,13,15-18,20-21H,19H2,1-6H3
InChIKeyJSUREWMMKQVPIO-UHFFFAOYSA-N
XLogP6.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one (CID 69306163) is 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one is COc1ccc(C#CC(=O)c2cc(OC(C)C)c(OC)cc2SCc2ccccc2)cc1OC(C)C.
What is the InChIKey of 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one?
The InChIKey is JSUREWMMKQVPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5S/c1-20(2)34-28-16-22(13-15-26(28)32-5)12-14-25(31)24-17-29(35-21(3)4)27(33-6)18-30(24)36-19-23-10-8-7-9-11-23/h7-11,13,15-18,20-21H,19H2,1-6H3.
What are the key properties of 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one?
1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one has a molecular weight of 504.65 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanyl-4-methoxy-5-propan-2-yloxyphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-yn-1-one is sourced from PubChem (CID 69306163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).