(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid

C28H23NO5 — CID 169092968

IUPAC(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C28H23NO5/c1-3-19-6-4-5-7-21(19)27(33)23-16-29-24-15-20(30)10-11-22(24)28(23)34-25-12-8-18(14-17(25)2)9-13-26(31)32/h4-16,30H,3H2,1-2H3,(H,31,32)/b13-9+
InChIKeyUOGRAVRHOFITBQ-UKTHLTGXSA-N
MW453.49 g/mol
LogP5.93
Rot. Bonds7

About (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid (PubChem CID 169092968) has the molecular formula C28H23NO5 and a molecular weight of 453.49 g/mol. Its IUPAC name is (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid
PubChem CID169092968
Molecular FormulaC28H23NO5
Molecular Weight453.49 g/mol
Exact Mass453.16
IUPAC Name(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid
SMILESCCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C28H23NO5/c1-3-19-6-4-5-7-21(19)27(33)23-16-29-24-15-20(30)10-11-22(24)28(23)34-25-12-8-18(14-17(25)2)9-13-26(31)32/h4-16,30H,3H2,1-2H3,(H,31,32)/b13-9+
InChIKeyUOGRAVRHOFITBQ-UKTHLTGXSA-N
XLogP5.93
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.93
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 (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid (CID 169092968) is (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid is CCc1ccccc1C(=O)c1cnc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid?
The InChIKey is UOGRAVRHOFITBQ-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H23NO5/c1-3-19-6-4-5-7-21(19)27(33)23-16-29-24-15-20(30)10-11-22(24)28(23)34-25-12-8-18(14-17(25)2)9-13-26(31)32/h4-16,30H,3H2,1-2H3,(H,31,32)/b13-9+.
What are the key properties of (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid has a molecular weight of 453.49 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(2-ethylbenzoyl)-7-hydroxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 169092968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).