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

C35H27N3O5 — CID 10603114

IUPAC(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H27N3O5/c39-34(40)21-36-43-35(26-11-17-30(18-12-26)41-22-28-15-9-24-5-1-3-7-32(24)37-28)27-13-19-31(20-14-27)42-23-29-16-10-25-6-2-4-8-33(25)38-29/h1-21,35H,22-23H2,(H,39,40)/b36-21+
InChIKeySHYWSESMPYGUSI-QLQYKETESA-N
MW569.62 g/mol
LogP7.12
Rot. Bonds11

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

(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid (PubChem CID 10603114) has the molecular formula C35H27N3O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid.

Molecular Properties

Compound Name(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid
PubChem CID10603114
Molecular FormulaC35H27N3O5
Molecular Weight569.62 g/mol
Exact Mass569.20
IUPAC Name(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H27N3O5/c39-34(40)21-36-43-35(26-11-17-30(18-12-26)41-22-28-15-9-24-5-1-3-7-32(24)37-28)27-13-19-31(20-14-27)42-23-29-16-10-25-6-2-4-8-33(25)38-29/h1-21,35H,22-23H2,(H,39,40)/b36-21+
InChIKeySHYWSESMPYGUSI-QLQYKETESA-N
XLogP7.12
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 57.12
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]acetic acid?
The IUPAC name of (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid (CID 10603114) is (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid.
What is the SMILES notation for (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid?
The canonical SMILES for (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid is O=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid?
The InChIKey is SHYWSESMPYGUSI-QLQYKETESA-N. The full InChI is InChI=1S/C35H27N3O5/c39-34(40)21-36-43-35(26-11-17-30(18-12-26)41-22-28-15-9-24-5-1-3-7-32(24)37-28)27-13-19-31(20-14-27)42-23-29-16-10-25-6-2-4-8-33(25)38-29/h1-21,35H,22-23H2,(H,39,40)/b36-21+.
What are the key properties of (2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid?
(2E)-2-[bis[4-(quinolin-2-ylmethoxy)phenyl]methoxyimino]acetic acid has a molecular weight of 569.62 g/mol, XLogP of 7.12, 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]acetic acid is sourced from PubChem (CID 10603114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).