2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid

C30H28F2N2O3 — CID 67691514

IUPAC2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid
SMILESCCCCC(Oc1ccccc1CNc1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1)C(=O)O
InChIInChI=1S/C30H28F2N2O3/c1-2-3-10-29(30(35)36)37-28-11-5-4-8-22(28)19-33-24-9-6-7-20(16-24)12-14-23-15-13-21-17-25(31)26(32)18-27(21)34-23/h4-9,11-18,29,33H,2-3,10,19H2,1H3,(H,35,36)/b14-12+
InChIKeyMJFNDDYSACDICX-WYMLVPIESA-N
MW502.56 g/mol
LogP7.32
Rot. Bonds11

About 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid

2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid (PubChem CID 67691514) has the molecular formula C30H28F2N2O3 and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid
PubChem CID67691514
Molecular FormulaC30H28F2N2O3
Molecular Weight502.56 g/mol
Exact Mass502.21
IUPAC Name2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid
SMILESCCCCC(Oc1ccccc1CNc1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1)C(=O)O
InChIInChI=1S/C30H28F2N2O3/c1-2-3-10-29(30(35)36)37-28-11-5-4-8-22(28)19-33-24-9-6-7-20(16-24)12-14-23-15-13-21-17-25(31)26(32)18-27(21)34-23/h4-9,11-18,29,33H,2-3,10,19H2,1H3,(H,35,36)/b14-12+
InChIKeyMJFNDDYSACDICX-WYMLVPIESA-N
XLogP7.32
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid with MolForge

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Related Compounds

2-[2-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]-2-methylpropanoic acid
CID 67690299
ethyl 2-[3-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate
CID 67646788
1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propan-1-ol
CID 56977613
methyl 2-[3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]anilino]methyl]phenyl]acetate
CID 139809581
methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
CID 57231307
2,2-diethyl-4-[3-[2-[7-(4-phenylbutoxymethyl)quinolin-2-yl]ethenyl]anilino]butanoic acid
CID 67877824
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
2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid
CID 118296514
2-(2-ethylphenoxy)pentanoic acid
CID 83038631
2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-6-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid;2-[1-[[(1R)-1-[3-[(E)-2-(7-fluoroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 161277466
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
3-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]prop-1-en-1-ol
CID 67646619

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid (CID 67691514) is 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid is CCCCC(Oc1ccccc1CNc1cccc(/C=C/c2ccc3cc(F)c(F)cc3n2)c1)C(=O)O.
What is the InChIKey of 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid?
The InChIKey is MJFNDDYSACDICX-WYMLVPIESA-N. The full InChI is InChI=1S/C30H28F2N2O3/c1-2-3-10-29(30(35)36)37-28-11-5-4-8-22(28)19-33-24-9-6-7-20(16-24)12-14-23-15-13-21-17-25(31)26(32)18-27(21)34-23/h4-9,11-18,29,33H,2-3,10,19H2,1H3,(H,35,36)/b14-12+.
What are the key properties of 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid?
2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid has a molecular weight of 502.56 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]anilino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 67691514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).