(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

C39H28Cl4FN3O12 — CID 70136661

IUPAC(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
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O.O=C(O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H9Cl2NO5.C14H11ClFNO4.C11H8ClNO3/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h2-7H,1H3;2-8H,1H3,(H,18,19);1-5H,6H2,(H,14,15)/t;8-;/m.1./s1
InChIKeyKBCBLXNIPYNMDE-RORZRARGSA-N
MW891.47 g/mol
LogP10.35
Rot. Bonds12

About (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

(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 (PubChem CID 70136661) has the molecular formula C39H28Cl4FN3O12 and a molecular weight of 891.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70136661
Molecular FormulaC39H28Cl4FN3O12
Molecular Weight891.47 g/mol
Exact Mass889.04
IUPAC Name(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
SMILESCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O.O=C(O)COc1ccc(Cl)c2cccnc12
InChIInChI=1S/C14H9Cl2NO5.C14H11ClFNO4.C11H8ClNO3/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h2-7H,1H3;2-8H,1H3,(H,18,19);1-5H,6H2,(H,14,15)/t;8-;/m.1./s1
InChIKeyKBCBLXNIPYNMDE-RORZRARGSA-N
XLogP10.35
TPSA206.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.47
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-(4-chloro-2-methylphenoxy)propanoic acid;2-chloro-6-nitro-3-phenoxyaniline;2-(5-chloroquinolin-8-yl)oxyacetic acid
CID 70137474
CID 67929203
CID 67929203
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
2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]propanoate
CID 22590912
5-chloro-2-(3-chloro-4-nitrophenoxy)-3-fluoropyridine
CID 79733624
2-methyl-N-[4-(5-nitroquinolin-8-yl)oxyphenyl]propanamide
CID 133429749
2-[4-(2-chloro-4-nitrophenoxy)phenoxy]propanoic acid
CID 70626116
3,5-dibromo-4-hydroxybenzonitrile;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 67406853
(2R)-2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-(3-chloro-2-pyridinyl)-N-ethylpropanamide
CID 141423423
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
N-(3-chlorophenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 2373932
2-chloro-5-[(5-chloro-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 106502943

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)O.O=C(O)COc1ccc(Cl)c2cccnc12.
What is the InChIKey of (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?
The InChIKey is KBCBLXNIPYNMDE-RORZRARGSA-N. The full InChI is InChI=1S/C14H9Cl2NO5.C14H11ClFNO4.C11H8ClNO3/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13;12-8-3-4-9(16-6-10(14)15)11-7(8)2-1-5-13-11/h2-7H,1H3;2-8H,1H3,(H,18,19);1-5H,6H2,(H,14,15)/t;8-;/m.1./s1.
What are the key properties of (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?
(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 has a molecular weight of 891.47 g/mol, XLogP of 10.35, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70136661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).