ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate

C26H30O3S — CID 57175453

IUPACethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2cc3c(cc2SCC)OC(C)(C)CC3(C)C)cc1
InChIInChI=1S/C26H30O3S/c1-7-28-24(27)19-12-9-18(10-13-19)11-14-20-15-21-22(16-23(20)30-8-2)29-26(5,6)17-25(21,3)4/h9-10,12-13,15-16H,7-8,17H2,1-6H3
InChIKeyJGCYJLGJZHDTQC-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.21
Rot. Bonds4

About ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate

ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate (PubChem CID 57175453) has the molecular formula C26H30O3S and a molecular weight of 422.59 g/mol. Its IUPAC name is ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
PubChem CID57175453
Molecular FormulaC26H30O3S
Molecular Weight422.59 g/mol
Exact Mass422.19
IUPAC Nameethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2cc3c(cc2SCC)OC(C)(C)CC3(C)C)cc1
InChIInChI=1S/C26H30O3S/c1-7-28-24(27)19-12-9-18(10-13-19)11-14-20-15-21-22(16-23(20)30-8-2)29-26(5,6)17-25(21,3)4/h9-10,12-13,15-16H,7-8,17H2,1-6H3
InChIKeyJGCYJLGJZHDTQC-UHFFFAOYSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.21
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 ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate (CID 57175453) is ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2cc3c(cc2SCC)OC(C)(C)CC3(C)C)cc1.
What is the InChIKey of ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate?
The InChIKey is JGCYJLGJZHDTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3S/c1-7-28-24(27)19-12-9-18(10-13-19)11-14-20-15-21-22(16-23(20)30-8-2)29-26(5,6)17-25(21,3)4/h9-10,12-13,15-16H,7-8,17H2,1-6H3.
What are the key properties of ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate?
ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate has a molecular weight of 422.59 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(7-ethylsulfanyl-2,2,4,4-tetramethyl-3H-chromen-6-yl)ethynyl]benzoate is sourced from PubChem (CID 57175453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).