sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate

C35H24Cl2N3NaO5 — CID 131720458

IUPACsodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate
SMILESO=C([O-])C(=NO)C(c1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1)c1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1.[Na+]
InChIInChI=1S/C35H25Cl2N3O5.Na/c36-25-9-1-21-3-11-27(38-31(21)17-25)19-44-29-13-5-23(6-14-29)33(34(40-43)35(41)42)24-7-15-30(16-8-24)45-20-28-12-4-22-2-10-26(37)18-32(22)39-28;/h1-18,33,43H,19-20H2,(H,41,42);/q;+1/p-1
InChIKeyDWWGBNBWVAGUBR-UHFFFAOYSA-M
MW660.49 g/mol
LogP3.96
Rot. Bonds10

About sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate

sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate (PubChem CID 131720458) has the molecular formula C35H24Cl2N3NaO5 and a molecular weight of 660.49 g/mol. Its IUPAC name is sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate.

Molecular Properties

Compound Namesodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate
PubChem CID131720458
Molecular FormulaC35H24Cl2N3NaO5
Molecular Weight660.49 g/mol
Exact Mass659.10
IUPAC Namesodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate
SMILESO=C([O-])C(=NO)C(c1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1)c1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1.[Na+]
InChIInChI=1S/C35H25Cl2N3O5.Na/c36-25-9-1-21-3-11-27(38-31(21)17-25)19-44-29-13-5-23(6-14-29)33(34(40-43)35(41)42)24-7-15-30(16-8-24)45-20-28-12-4-22-2-10-26(37)18-32(22)39-28;/h1-18,33,43H,19-20H2,(H,41,42);/q;+1/p-1
InChIKeyDWWGBNBWVAGUBR-UHFFFAOYSA-M
XLogP3.96
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate?
The IUPAC name of sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate (CID 131720458) is sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate.
What is the SMILES notation for sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate?
The canonical SMILES for sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate is O=C([O-])C(=NO)C(c1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1)c1ccc(OCc2ccc3ccc(Cl)cc3n2)cc1.[Na+].
What is the InChIKey of sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate?
The InChIKey is DWWGBNBWVAGUBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H25Cl2N3O5.Na/c36-25-9-1-21-3-11-27(38-31(21)17-25)19-44-29-13-5-23(6-14-29)33(34(40-43)35(41)42)24-7-15-30(16-8-24)45-20-28-12-4-22-2-10-26(37)18-32(22)39-28;/h1-18,33,43H,19-20H2,(H,41,42);/q;+1/p-1.
What are the key properties of sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate?
sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate has a molecular weight of 660.49 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-bis[4-[(7-chloroquinolin-2-yl)methoxy]phenyl]-2-hydroxyiminopropanoate is sourced from PubChem (CID 131720458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).