(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid

C26H21NO4 — CID 135445165

IUPAC(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid
SMILESCCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C26H21NO4/c1-2-22-25(18-6-4-3-5-7-18)26(21-14-11-19(28)16-23(21)27-22)31-20-12-8-17(9-13-20)10-15-24(29)30/h3-16,28H,2H2,1H3,(H,29,30)/b15-10+
InChIKeyXOLNOXKBNUFEQH-XNTDXEJSSA-N
MW411.46 g/mol
LogP6.06
Rot. Bonds6

About (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid

(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 135445165) has the molecular formula C26H21NO4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid
PubChem CID135445165
Molecular FormulaC26H21NO4
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC Name(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid
SMILESCCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIInChI=1S/C26H21NO4/c1-2-22-25(18-6-4-3-5-7-18)26(21-14-11-19(28)16-23(21)27-22)31-20-12-8-17(9-13-20)10-15-24(29)30/h3-16,28H,2H2,1H3,(H,29,30)/b15-10+
InChIKeyXOLNOXKBNUFEQH-XNTDXEJSSA-N
XLogP6.06
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 56.06
H-Bond Donors ≤ 52
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 (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid (CID 135445165) is (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid is CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1.
What is the InChIKey of (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is XOLNOXKBNUFEQH-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H21NO4/c1-2-22-25(18-6-4-3-5-7-18)26(21-14-11-19(28)16-23(21)27-22)31-20-12-8-17(9-13-20)10-15-24(29)30/h3-16,28H,2H2,1H3,(H,29,30)/b15-10+.
What are the key properties of (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 411.46 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 135445165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).