sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate

C41H36N3NaO5 — CID 23699156

IUPACsodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate
SMILESC/C(=N\OC1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1)C(=O)[O-].[Na+]
InChIInChI=1S/C41H37N3O5.Na/c1-28(40(45)46)44-49-37-22-24-41(25-23-37,31-12-18-35(19-13-31)47-26-33-16-10-29-6-2-4-8-38(29)42-33)32-14-20-36(21-15-32)48-27-34-17-11-30-7-3-5-9-39(30)43-34;/h2-21,37H,22-27H2,1H3,(H,45,46);/q;+1/p-1/b44-28+;
InChIKeyFCKGMZOANOBDND-SAWDVIQWSA-M
MW673.75 g/mol
LogP4.32
Rot. Bonds11

About sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate

sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate (PubChem CID 23699156) has the molecular formula C41H36N3NaO5 and a molecular weight of 673.75 g/mol. Its IUPAC name is sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate.

Molecular Properties

Compound Namesodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate
PubChem CID23699156
Molecular FormulaC41H36N3NaO5
Molecular Weight673.75 g/mol
Exact Mass673.26
IUPAC Namesodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate
SMILESC/C(=N\OC1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1)C(=O)[O-].[Na+]
InChIInChI=1S/C41H37N3O5.Na/c1-28(40(45)46)44-49-37-22-24-41(25-23-37,31-12-18-35(19-13-31)47-26-33-16-10-29-6-2-4-8-38(29)42-33)32-14-20-36(21-15-32)48-27-34-17-11-30-7-3-5-9-39(30)43-34;/h2-21,37H,22-27H2,1H3,(H,45,46);/q;+1/p-1/b44-28+;
InChIKeyFCKGMZOANOBDND-SAWDVIQWSA-M
XLogP4.32
TPSA105.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.75
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate with MolForge

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Related Compounds

A-93178
CID 101018054
Abt-080
CID 9850972
2-{Cyclohexyl-[4-(quinolin-2-ylmethoxy)-phenyl]-methoxyimino}-propionic acid
CID 9867465
(2E)-2-[(S)-cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
CID 9867467
4-[4-(Quinolin-2-ylmethoxy)-phenoxy]-butyric acid ethyl ester
CID 9951001
6-[4-(4-Methoxy-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 10385899
2,2-Bis[4-(quinolin-2-ylmethoxy)phenyl]acetic acid
CID 10506295
3,3-Bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid
CID 10506952
2,2-Bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 10554919
(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid
CID 10603114
1,1-Bis(4-(2-quinolylmethoxy)phenyl)ethanol
CID 10625577
5,5-Bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid
CID 10627461

Frequently Asked Questions

What is the IUPAC name of sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate?
The IUPAC name of sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate (CID 23699156) is sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate.
What is the SMILES notation for sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate?
The canonical SMILES for sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate is C/C(=N\OC1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate?
The InChIKey is FCKGMZOANOBDND-SAWDVIQWSA-M. The full InChI is InChI=1S/C41H37N3O5.Na/c1-28(40(45)46)44-49-37-22-24-41(25-23-37,31-12-18-35(19-13-31)47-26-33-16-10-29-6-2-4-8-38(29)42-33)32-14-20-36(21-15-32)48-27-34-17-11-30-7-3-5-9-39(30)43-34;/h2-21,37H,22-27H2,1H3,(H,45,46);/q;+1/p-1/b44-28+;.
What are the key properties of sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate?
sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate has a molecular weight of 673.75 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E)-2-[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]oxyiminopropanoate is sourced from PubChem (CID 23699156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).