(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid

C26H16F3NO5 — CID 169092934

IUPAC(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(C(F)(F)F)cc3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C26H16F3NO5/c27-26(28,29)17-6-4-16(5-7-17)24(34)21-14-30-22-13-18(31)8-11-20(22)25(21)35-19-9-1-15(2-10-19)3-12-23(32)33/h1-14,31H,(H,32,33)/b12-3+
InChIKeyMNHQZRIPEPZRIF-KGVSQERTSA-N
MW479.41 g/mol
LogP6.08
Rot. Bonds6

About (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 169092934) has the molecular formula C26H16F3NO5 and a molecular weight of 479.41 g/mol. Its IUPAC name is (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid
PubChem CID169092934
Molecular FormulaC26H16F3NO5
Molecular Weight479.41 g/mol
Exact Mass479.10
IUPAC Name(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(C(F)(F)F)cc3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C26H16F3NO5/c27-26(28,29)17-6-4-16(5-7-17)24(34)21-14-30-22-13-18(31)8-11-20(22)25(21)35-19-9-1-15(2-10-19)3-12-23(32)33/h1-14,31H,(H,32,33)/b12-3+
InChIKeyMNHQZRIPEPZRIF-KGVSQERTSA-N
XLogP6.08
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 56.08
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-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid (CID 169092934) is (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(C(F)(F)F)cc3)cnc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is MNHQZRIPEPZRIF-KGVSQERTSA-N. The full InChI is InChI=1S/C26H16F3NO5/c27-26(28,29)17-6-4-16(5-7-17)24(34)21-14-30-22-13-18(31)8-11-20(22)25(21)35-19-9-1-15(2-10-19)3-12-23(32)33/h1-14,31H,(H,32,33)/b12-3+.
What are the key properties of (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 479.41 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethyl)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 169092934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).