heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate

C38H39Cl2FN2O9 — CID 5491579

IUPACheptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESC#CCOC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1.CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C20H17ClFNO6.C18H22ClNO3/c1-4-9-26-19(24)12(2)28-20(25)13(3)27-15-5-7-16(8-6-15)29-18-17(22)10-14(21)11-23-18;1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h1,5-8,10-13H,9H2,2-3H3;6,8-11,13H,3-5,7,12H2,1-2H3/t12-,13-;/m1./s1
InChIKeyKMDGLQWETKUROI-OJERSXHUSA-N
MW757.64 g/mol
LogP8.32
Rot. Bonds16

About heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate

heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate (PubChem CID 5491579) has the molecular formula C38H39Cl2FN2O9 and a molecular weight of 757.64 g/mol. Its IUPAC name is heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Nameheptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
PubChem CID5491579
Molecular FormulaC38H39Cl2FN2O9
Molecular Weight757.64 g/mol
Exact Mass756.20
IUPAC Nameheptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
SMILESC#CCOC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1.CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C20H17ClFNO6.C18H22ClNO3/c1-4-9-26-19(24)12(2)28-20(25)13(3)27-15-5-7-16(8-6-15)29-18-17(22)10-14(21)11-23-18;1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h1,5-8,10-13H,9H2,2-3H3;6,8-11,13H,3-5,7,12H2,1-2H3/t12-,13-;/m1./s1
InChIKeyKMDGLQWETKUROI-OJERSXHUSA-N
XLogP8.32
TPSA132.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.64
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate with MolForge

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Launch Full Analysis

Related Compounds

heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;hydrate
CID 66905962
2-methylhexyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 140972569
ethynyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 139247839
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-(3-chloro-2-pyridinyl)-N-ethylpropanamide
CID 141423423
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid;2-(5-chloroquinolin-8-yl)oxyacetic acid;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 70136661
(2-butoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 54012610
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
CID 67929203
CID 67929203
(2-ethoxy-2-oxoethyl)sulfanyl 2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 54054161
2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 22590912
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70138251
S-octyl 2-(5-chloroquinolin-8-yl)oxyethanethioate
CID 23180345

Frequently Asked Questions

What is the IUPAC name of heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The IUPAC name of heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate (CID 5491579) is heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate.
What is the SMILES notation for heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The canonical SMILES for heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate is C#CCOC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1.CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12.
What is the InChIKey of heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
The InChIKey is KMDGLQWETKUROI-OJERSXHUSA-N. The full InChI is InChI=1S/C20H17ClFNO6.C18H22ClNO3/c1-4-9-26-19(24)12(2)28-20(25)13(3)27-15-5-7-16(8-6-15)29-18-17(22)10-14(21)11-23-18;1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h1,5-8,10-13H,9H2,2-3H3;6,8-11,13H,3-5,7,12H2,1-2H3/t12-,13-;/m1./s1.
What are the key properties of heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate?
heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate has a molecular weight of 757.64 g/mol, XLogP of 8.32, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate;[(2R)-1-oxo-1-prop-2-ynoxypropan-2-yl] (2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate is sourced from PubChem (CID 5491579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).