(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid

C36H29N3O5 — CID 10793417

IUPAC(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C36H29N3O5/c1-24(36(40)41)39-44-35(27-12-18-31(19-13-27)42-22-29-16-10-25-6-2-4-8-33(25)37-29)28-14-20-32(21-15-28)43-23-30-17-11-26-7-3-5-9-34(26)38-30/h2-21,35H,22-23H2,1H3,(H,40,41)/b39-24+
InChIKeyKWHZOULUNKVZMT-HZQMBONKSA-N
MW583.64 g/mol
LogP7.51
Rot. Bonds11

About (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid

(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid (PubChem CID 10793417) has the molecular formula C36H29N3O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid
PubChem CID10793417
Molecular FormulaC36H29N3O5
Molecular Weight583.64 g/mol
Exact Mass583.21
IUPAC Name(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid
SMILESC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C36H29N3O5/c1-24(36(40)41)39-44-35(27-12-18-31(19-13-27)42-22-29-16-10-25-6-2-4-8-33(25)37-29)28-14-20-32(21-15-28)43-23-30-17-11-26-7-3-5-9-34(26)38-30/h2-21,35H,22-23H2,1H3,(H,40,41)/b39-24+
InChIKeyKWHZOULUNKVZMT-HZQMBONKSA-N
XLogP7.51
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid?
The IUPAC name of (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid (CID 10793417) is (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid.
What is the SMILES notation for (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid?
The canonical SMILES for (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid is C/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid?
The InChIKey is KWHZOULUNKVZMT-HZQMBONKSA-N. The full InChI is InChI=1S/C36H29N3O5/c1-24(36(40)41)39-44-35(27-12-18-31(19-13-27)42-22-29-16-10-25-6-2-4-8-33(25)37-29)28-14-20-32(21-15-28)43-23-30-17-11-26-7-3-5-9-34(26)38-30/h2-21,35H,22-23H2,1H3,(H,40,41)/b39-24+.
What are the key properties of (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid?
(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid has a molecular weight of 583.64 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]propanoic acid is sourced from PubChem (CID 10793417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).