(2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid

C27H24N2O4 — CID 10527066

IUPAC(2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid
SMILESC/C(=N\OC(Cc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C27H24N2O4/c1-19(27(30)31)29-33-26(17-20-7-3-2-4-8-20)22-12-15-24(16-13-22)32-18-23-14-11-21-9-5-6-10-25(21)28-23/h2-16,26H,17-18H2,1H3,(H,30,31)/b29-19+
InChIKeyPFBGWKUBQYNPSM-VUTHCHCSSA-N
MW440.50 g/mol
LogP5.57
Rot. Bonds9

About (2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid

(2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid (PubChem CID 10527066) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid
PubChem CID10527066
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name(2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid
SMILESC/C(=N\OC(Cc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O
InChIInChI=1S/C27H24N2O4/c1-19(27(30)31)29-33-26(17-20-7-3-2-4-8-20)22-12-15-24(16-13-22)32-18-23-14-11-21-9-5-6-10-25(21)28-23/h2-16,26H,17-18H2,1H3,(H,30,31)/b29-19+
InChIKeyPFBGWKUBQYNPSM-VUTHCHCSSA-N
XLogP5.57
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid (CID 10527066) is (2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid is C/C(=N\OC(Cc1ccccc1)c1ccc(OCc2ccc3ccccc3n2)cc1)C(=O)O.
What is the InChIKey of (2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid?
The InChIKey is PFBGWKUBQYNPSM-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-19(27(30)31)29-33-26(17-20-7-3-2-4-8-20)22-12-15-24(16-13-22)32-18-23-14-11-21-9-5-6-10-25(21)28-23/h2-16,26H,17-18H2,1H3,(H,30,31)/b29-19+.
What are the key properties of (2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid?
(2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid has a molecular weight of 440.50 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-phenyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethoxy]iminopropanoic acid is sourced from PubChem (CID 10527066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).