ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal

C31H37F3N2O4S — CID 142937262

IUPACethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal
SMILESC=C/C=C(/CSc1ccnc2cc(C(F)(F)F)ccc12)C(=C)CO/C(C=O)=C/O/C(=C\C)CN1CCOCC1.CC
InChIInChI=1S/C29H31F3N2O4S.C2H6/c1-4-6-22(20-39-28-9-10-33-27-15-23(29(30,31)32)7-8-26(27)28)21(3)18-37-25(17-35)19-38-24(5-2)16-34-11-13-36-14-12-34;1-2/h4-10,15,17,19H,1,3,11-14,16,18,20H2,2H3;1-2H3/b22-6-,24-5-,25-19+;
InChIKeyLEXCNKQLMHYPLK-CJCDDDKFSA-N
MW590.71 g/mol
LogP7.35
Rot. Bonds13

About ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal

ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal (PubChem CID 142937262) has the molecular formula C31H37F3N2O4S and a molecular weight of 590.71 g/mol. Its IUPAC name is ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal.

Molecular Properties

Compound Nameethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal
PubChem CID142937262
Molecular FormulaC31H37F3N2O4S
Molecular Weight590.71 g/mol
Exact Mass590.24
IUPAC Nameethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal
SMILESC=C/C=C(/CSc1ccnc2cc(C(F)(F)F)ccc12)C(=C)CO/C(C=O)=C/O/C(=C\C)CN1CCOCC1.CC
InChIInChI=1S/C29H31F3N2O4S.C2H6/c1-4-6-22(20-39-28-9-10-33-27-15-23(29(30,31)32)7-8-26(27)28)21(3)18-37-25(17-35)19-38-24(5-2)16-34-11-13-36-14-12-34;1-2/h4-10,15,17,19H,1,3,11-14,16,18,20H2,2H3;1-2H3/b22-6-,24-5-,25-19+;
InChIKeyLEXCNKQLMHYPLK-CJCDDDKFSA-N
XLogP7.35
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal?
The IUPAC name of ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal (CID 142937262) is ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal.
What is the SMILES notation for ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal?
The canonical SMILES for ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal is C=C/C=C(/CSc1ccnc2cc(C(F)(F)F)ccc12)C(=C)CO/C(C=O)=C/O/C(=C\C)CN1CCOCC1.CC.
What is the InChIKey of ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal?
The InChIKey is LEXCNKQLMHYPLK-CJCDDDKFSA-N. The full InChI is InChI=1S/C29H31F3N2O4S.C2H6/c1-4-6-22(20-39-28-9-10-33-27-15-23(29(30,31)32)7-8-26(27)28)21(3)18-37-25(17-35)19-38-24(5-2)16-34-11-13-36-14-12-34;1-2/h4-10,15,17,19H,1,3,11-14,16,18,20H2,2H3;1-2H3/b22-6-,24-5-,25-19+;.
What are the key properties of ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal?
ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal has a molecular weight of 590.71 g/mol, XLogP of 7.35, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-[(3E)-2-methylidene-3-[[7-(trifluoromethyl)quinolin-4-yl]sulfanylmethyl]hexa-3,5-dienoxy]-3-[(Z)-1-morpholin-4-ylbut-2-en-2-yl]oxyprop-2-enal is sourced from PubChem (CID 142937262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).