ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate

C26H31NO4S — CID 54583638

IUPACethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate
SMILESCCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)OCC
InChIInChI=1S/C26H31NO4S/c1-3-5-9-25(26(28)29-4-2)32-23-13-10-21(11-14-23)30-17-7-18-31-22-12-15-24-20(19-22)8-6-16-27-24/h6,8,10-16,19,25H,3-5,7,9,17-18H2,1-2H3
InChIKeyFFSHRRMQIQKVCO-UHFFFAOYSA-N
MW453.60 g/mol
LogP6.30
Rot. Bonds13

About ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate

ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate (PubChem CID 54583638) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate.

Molecular Properties

Compound Nameethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate
PubChem CID54583638
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Nameethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate
SMILESCCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)OCC
InChIInChI=1S/C26H31NO4S/c1-3-5-9-25(26(28)29-4-2)32-23-13-10-21(11-14-23)30-17-7-18-31-22-12-15-24-20(19-22)8-6-16-27-24/h6,8,10-16,19,25H,3-5,7,9,17-18H2,1-2H3
InChIKeyFFSHRRMQIQKVCO-UHFFFAOYSA-N
XLogP6.30
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate?
The IUPAC name of ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate (CID 54583638) is ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate.
What is the SMILES notation for ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate?
The canonical SMILES for ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate is CCCCC(Sc1ccc(OCCCOc2ccc3ncccc3c2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate?
The InChIKey is FFSHRRMQIQKVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-3-5-9-25(26(28)29-4-2)32-23-13-10-21(11-14-23)30-17-7-18-31-22-12-15-24-20(19-22)8-6-16-27-24/h6,8,10-16,19,25H,3-5,7,9,17-18H2,1-2H3.
What are the key properties of ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate?
ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate has a molecular weight of 453.60 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-quinolin-6-yloxypropoxy)phenyl]sulfanylhexanoate is sourced from PubChem (CID 54583638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).