2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid

C26H19NO5 — CID 10836133

IUPAC2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O
InChIInChI=1S/C26H19NO5/c28-24(21-8-4-9-22(25(21)29)26(30)31)14-11-17-5-3-7-20(15-17)32-16-19-13-12-18-6-1-2-10-23(18)27-19/h1-15,29H,16H2,(H,30,31)/b14-11+
InChIKeyKGNOOMFHDAFWMR-SDNWHVSQSA-N
MW425.44 g/mol
LogP5.11
Rot. Bonds7

About 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid

2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10836133) has the molecular formula C26H19NO5 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10836133
Molecular FormulaC26H19NO5
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Name2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O
InChIInChI=1S/C26H19NO5/c28-24(21-8-4-9-22(25(21)29)26(30)31)14-11-17-5-3-7-20(15-17)32-16-19-13-12-18-6-1-2-10-23(18)27-19/h1-15,29H,16H2,(H,30,31)/b14-11+
InChIKeyKGNOOMFHDAFWMR-SDNWHVSQSA-N
XLogP5.11
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (CID 10836133) is 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1cccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c1O.
What is the InChIKey of 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is KGNOOMFHDAFWMR-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H19NO5/c28-24(21-8-4-9-22(25(21)29)26(30)31)14-11-17-5-3-7-20(15-17)32-16-19-13-12-18-6-1-2-10-23(18)27-19/h1-15,29H,16H2,(H,30,31)/b14-11+.
What are the key properties of 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 425.44 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10836133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).