ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate

C29H38O2S — CID 10718405

IUPACethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate
SMILESCCCCCCCCC1CCc2cc(/C(C)=C/c3ccc(C(=O)OCC)cc3)ccc2S1
InChIInChI=1S/C29H38O2S/c1-4-6-7-8-9-10-11-27-18-16-26-21-25(17-19-28(26)32-27)22(3)20-23-12-14-24(15-13-23)29(30)31-5-2/h12-15,17,19-21,27H,4-11,16,18H2,1-3H3/b22-20+
InChIKeyAZQBNTMXFDQFCZ-LSDHQDQOSA-N
MW450.69 g/mol
LogP8.58
Rot. Bonds11

About ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate

ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate (PubChem CID 10718405) has the molecular formula C29H38O2S and a molecular weight of 450.69 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate
PubChem CID10718405
Molecular FormulaC29H38O2S
Molecular Weight450.69 g/mol
Exact Mass450.26
IUPAC Nameethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate
SMILESCCCCCCCCC1CCc2cc(/C(C)=C/c3ccc(C(=O)OCC)cc3)ccc2S1
InChIInChI=1S/C29H38O2S/c1-4-6-7-8-9-10-11-27-18-16-26-21-25(17-19-28(26)32-27)22(3)20-23-12-14-24(15-13-23)29(30)31-5-2/h12-15,17,19-21,27H,4-11,16,18H2,1-3H3/b22-20+
InChIKeyAZQBNTMXFDQFCZ-LSDHQDQOSA-N
XLogP8.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate (CID 10718405) is ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate is CCCCCCCCC1CCc2cc(/C(C)=C/c3ccc(C(=O)OCC)cc3)ccc2S1.
What is the InChIKey of ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate?
The InChIKey is AZQBNTMXFDQFCZ-LSDHQDQOSA-N. The full InChI is InChI=1S/C29H38O2S/c1-4-6-7-8-9-10-11-27-18-16-26-21-25(17-19-28(26)32-27)22(3)20-23-12-14-24(15-13-23)29(30)31-5-2/h12-15,17,19-21,27H,4-11,16,18H2,1-3H3/b22-20+.
What are the key properties of ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate?
ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate has a molecular weight of 450.69 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(2-octyl-3,4-dihydro-2H-thiochromen-6-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 10718405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).