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

C28H21NO5 — CID 10694890

IUPAC2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIInChI=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+
InChIKeyKKKANLNLSLPJEX-GBMJPCLJSA-N
MW451.48 g/mol
LogP5.47
Rot. Bonds8

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 Name2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
PubChem CID10694890
Molecular FormulaC28H21NO5
Molecular Weight451.48 g/mol
Exact Mass451.14
IUPAC Name2-[4-hydroxy-3-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(O)c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1
InChIInChI=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+
InChIKeyKKKANLNLSLPJEX-GBMJPCLJSA-N
XLogP5.47
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.47
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-[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).