2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid

C28H21NO5 — CID 10694890

About 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid

2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid (PubChem CID 10694890) has the molecular formula C28H21NO5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
• PubChem CID: 10694890
• Molecular Formula: C28H21NO5
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.14
• IUPAC Name: 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
• InChI: InChI=1S/C28H21NO5/c30-26(24-17-23(13-15-27(24)31)34-18-28(32)33)14-9-20-5-3-4-19(16-20)8-11-22-12-10-21-6-1-2-7-25(21)29-22/h1-17,31H,18H2,(H,32,33)/b11-8+,14-9+
• InChIKey: KKKANLNLSLPJEX-GBMJPCLJSA-N
• XLogP: 5.47
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid (CID 10694890) is 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid is O=C(O)COc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1.

What is the InChIKey of 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid?

The InChIKey is KKKANLNLSLPJEX-GBMJPCLJSA-N. The full InChI is InChI=1S/C28H21NO5/c30-26(24-17-23(13-15-27(24)31)34-18-28(32)33)14-9-20-5-3-4-19(16-20)8-11-22-12-10-21-6-1-2-7-25(21)29-22/h1-17,31H,18H2,(H,32,33)/b11-8+,14-9+.

What are the key properties of 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid?

2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid has a molecular weight of 451.48 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid is sourced from PubChem (CID 10694890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).