3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid

C26H19NO5 — CID 10836134

IUPAC3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c(O)c1
InChIInChI=1S/C26H19NO5/c28-24(22-12-10-19(26(30)31)15-25(22)29)13-8-17-4-3-6-21(14-17)32-16-20-11-9-18-5-1-2-7-23(18)27-20/h1-15,29H,16H2,(H,30,31)/b13-8+
InChIKeyWHPYNUNVBQASGT-MDWZMJQESA-N
MW425.44 g/mol
LogP5.11
Rot. Bonds7

About 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid

3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10836134) has the molecular formula C26H19NO5 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10836134
Molecular FormulaC26H19NO5
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Name3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c(O)c1
InChIInChI=1S/C26H19NO5/c28-24(22-12-10-19(26(30)31)15-25(22)29)13-8-17-4-3-6-21(14-17)32-16-20-11-9-18-5-1-2-7-23(18)27-20/h1-15,29H,16H2,(H,30,31)/b13-8+
InChIKeyWHPYNUNVBQASGT-MDWZMJQESA-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 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (CID 10836134) is 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1ccc(C(=O)/C=C/c2cccc(OCc3ccc4ccccc4n3)c2)c(O)c1.
What is the InChIKey of 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is WHPYNUNVBQASGT-MDWZMJQESA-N. The full InChI is InChI=1S/C26H19NO5/c28-24(22-12-10-19(26(30)31)15-25(22)29)13-8-17-4-3-6-21(14-17)32-16-20-11-9-18-5-1-2-7-23(18)27-20/h1-15,29H,16H2,(H,30,31)/b13-8+.
What are the key properties of 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
3-hydroxy-4-[(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 3-hydroxy-4-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10836134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).