sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate

C29H19F5NNaO3S — CID 70032703

IUPACsodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate
SMILESO=C([O-])CCSC1c2cc(C=Cc3ccc4cc(F)c(F)cc4n3)ccc2OCc2c1cccc2C(F)(F)F.[Na+]
InChIInChI=1S/C29H20F5NO3S.Na/c30-23-13-17-6-8-18(35-25(17)14-24(23)31)7-4-16-5-9-26-20(12-16)28(39-11-10-27(36)37)19-2-1-3-22(29(32,33)34)21(19)15-38-26;/h1-9,12-14,28H,10-11,15H2,(H,36,37);/q;+1/p-1
InChIKeyOHFCSTMYJGOYGG-UHFFFAOYSA-M
MW579.52 g/mol
LogP3.56
Rot. Bonds6

About sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate

sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate (PubChem CID 70032703) has the molecular formula C29H19F5NNaO3S and a molecular weight of 579.52 g/mol. Its IUPAC name is sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namesodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate
PubChem CID70032703
Molecular FormulaC29H19F5NNaO3S
Molecular Weight579.52 g/mol
Exact Mass579.09
IUPAC Namesodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate
SMILESO=C([O-])CCSC1c2cc(C=Cc3ccc4cc(F)c(F)cc4n3)ccc2OCc2c1cccc2C(F)(F)F.[Na+]
InChIInChI=1S/C29H20F5NO3S.Na/c30-23-13-17-6-8-18(35-25(17)14-24(23)31)7-4-16-5-9-26-20(12-16)28(39-11-10-27(36)37)19-2-1-3-22(29(32,33)34)21(19)15-38-26;/h1-9,12-14,28H,10-11,15H2,(H,36,37);/q;+1/p-1
InChIKeyOHFCSTMYJGOYGG-UHFFFAOYSA-M
XLogP3.56
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate?
The IUPAC name of sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate (CID 70032703) is sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate.
What is the SMILES notation for sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate?
The canonical SMILES for sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate is O=C([O-])CCSC1c2cc(C=Cc3ccc4cc(F)c(F)cc4n3)ccc2OCc2c1cccc2C(F)(F)F.[Na+].
What is the InChIKey of sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate?
The InChIKey is OHFCSTMYJGOYGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H20F5NO3S.Na/c30-23-13-17-6-8-18(35-25(17)14-24(23)31)7-4-16-5-9-26-20(12-16)28(39-11-10-27(36)37)19-2-1-3-22(29(32,33)34)21(19)15-38-26;/h1-9,12-14,28H,10-11,15H2,(H,36,37);/q;+1/p-1.
What are the key properties of sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate?
sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate has a molecular weight of 579.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-[2-(6,7-difluoroquinolin-2-yl)ethenyl]-7-(trifluoromethyl)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]propanoate is sourced from PubChem (CID 70032703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).