2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

C41H38F3NO3S — CID 129093839

IUPAC2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(-c4cc(F)c(F)c(F)c4)cc3n2)c1
InChIInChI=1S/C41H38F3NO3S/c1-40(2,48)33-9-4-3-7-27(33)14-17-37(49-25-41(18-19-41)24-38(46)47)30-8-5-6-26(20-30)10-15-32-16-13-28-11-12-29(23-36(28)45-32)31-21-34(42)39(44)35(43)22-31/h3-13,15-16,20-23,37,48H,14,17-19,24-25H2,1-2H3,(H,46,47)/b15-10+
InChIKeyJXQKPTZZJBDIJK-XNTDXEJSSA-N
MW681.82 g/mol
LogP10.38
Rot. Bonds13

About 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 129093839) has the molecular formula C41H38F3NO3S and a molecular weight of 681.82 g/mol. Its IUPAC name is 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID129093839
Molecular FormulaC41H38F3NO3S
Molecular Weight681.82 g/mol
Exact Mass681.25
IUPAC Name2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(-c4cc(F)c(F)c(F)c4)cc3n2)c1
InChIInChI=1S/C41H38F3NO3S/c1-40(2,48)33-9-4-3-7-27(33)14-17-37(49-25-41(18-19-41)24-38(46)47)30-8-5-6-26(20-30)10-15-32-16-13-28-11-12-29(23-36(28)45-32)31-21-34(42)39(44)35(43)22-31/h3-13,15-16,20-23,37,48H,14,17-19,24-25H2,1-2H3,(H,46,47)/b15-10+
InChIKeyJXQKPTZZJBDIJK-XNTDXEJSSA-N
XLogP10.38
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 129093839) is 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(-c4cc(F)c(F)c(F)c4)cc3n2)c1.
What is the InChIKey of 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is JXQKPTZZJBDIJK-XNTDXEJSSA-N. The full InChI is InChI=1S/C41H38F3NO3S/c1-40(2,48)33-9-4-3-7-27(33)14-17-37(49-25-41(18-19-41)24-38(46)47)30-8-5-6-26(20-30)10-15-32-16-13-28-11-12-29(23-36(28)45-32)31-21-34(42)39(44)35(43)22-31/h3-13,15-16,20-23,37,48H,14,17-19,24-25H2,1-2H3,(H,46,47)/b15-10+.
What are the key properties of 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 681.82 g/mol, XLogP of 10.38, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[2-(2-hydroxypropan-2-yl)phenyl]-1-[3-[(E)-2-[7-(3,4,5-trifluorophenyl)quinolin-2-yl]ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 129093839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).