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

C26H19NO4 — CID 10597634

IUPAC2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H19NO4/c28-25(22-9-2-3-10-23(22)26(29)30)15-12-18-6-5-8-21(16-18)31-17-20-14-13-19-7-1-4-11-24(19)27-20/h1-16H,17H2,(H,29,30)/b15-12+
InChIKeyXGDMPCXGTASNNX-NTCAYCPXSA-N
MW409.44 g/mol
LogP5.41
Rot. Bonds7

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

2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (PubChem CID 10597634) has the molecular formula C26H19NO4 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
PubChem CID10597634
Molecular FormulaC26H19NO4
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H19NO4/c28-25(22-9-2-3-10-23(22)26(29)30)15-12-18-6-5-8-21(16-18)31-17-20-14-13-19-7-1-4-11-24(19)27-20/h1-16H,17H2,(H,29,30)/b15-12+
InChIKeyXGDMPCXGTASNNX-NTCAYCPXSA-N
XLogP5.41
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid (CID 10597634) is 2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is O=C(O)c1ccccc1C(=O)/C=C/c1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
The InChIKey is XGDMPCXGTASNNX-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H19NO4/c28-25(22-9-2-3-10-23(22)26(29)30)15-12-18-6-5-8-21(16-18)31-17-20-14-13-19-7-1-4-11-24(19)27-20/h1-16H,17H2,(H,29,30)/b15-12+.
What are the key properties of 2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid?
2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid has a molecular weight of 409.44 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[3-(quinolin-2-ylmethoxy)phenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10597634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).