sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

C35H34F2NNaO3S — CID 23679303

IUPACsodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1.[Na+]
InChIInChI=1S/C35H35F2NO3S.Na/c1-34(2,41)28-9-4-3-7-24(28)12-15-32(42-22-35(16-17-35)21-33(39)40)26-8-5-6-23(18-26)10-13-27-14-11-25-19-29(36)30(37)20-31(25)38-27;/h3-11,13-14,18-20,32,41H,12,15-17,21-22H2,1-2H3,(H,39,40);/q;+1/p-1/b13-10+;
InChIKeyNBCHCNIAUSECBP-RSGUCCNWSA-M
MW609.71 g/mol
LogP4.24
Rot. Bonds12

About sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 23679303) has the molecular formula C35H34F2NNaO3S and a molecular weight of 609.71 g/mol. Its IUPAC name is sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namesodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID23679303
Molecular FormulaC35H34F2NNaO3S
Molecular Weight609.71 g/mol
Exact Mass609.21
IUPAC Namesodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1.[Na+]
InChIInChI=1S/C35H35F2NO3S.Na/c1-34(2,41)28-9-4-3-7-24(28)12-15-32(42-22-35(16-17-35)21-33(39)40)26-8-5-6-23(18-26)10-13-27-14-11-25-19-29(36)30(37)20-31(25)38-27;/h3-11,13-14,18-20,32,41H,12,15-17,21-22H2,1-2H3,(H,39,40);/q;+1/p-1/b13-10+;
InChIKeyNBCHCNIAUSECBP-RSGUCCNWSA-M
XLogP4.24
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.71
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (CID 23679303) is sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1.[Na+].
What is the InChIKey of sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is NBCHCNIAUSECBP-RSGUCCNWSA-M. The full InChI is InChI=1S/C35H35F2NO3S.Na/c1-34(2,41)28-9-4-3-7-24(28)12-15-32(42-22-35(16-17-35)21-33(39)40)26-8-5-6-23(18-26)10-13-27-14-11-25-19-29(36)30(37)20-31(25)38-27;/h3-11,13-14,18-20,32,41H,12,15-17,21-22H2,1-2H3,(H,39,40);/q;+1/p-1/b13-10+;.
What are the key properties of sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 609.71 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[1-[[1-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 23679303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).