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

C26H16F3NO6 — CID 169092980

IUPAC(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(OC(F)(F)F)cc3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C26H16F3NO6/c27-26(28,29)36-19-9-4-16(5-10-19)24(34)21-14-30-22-13-17(31)6-11-20(22)25(21)35-18-7-1-15(2-8-18)3-12-23(32)33/h1-14,31H,(H,32,33)/b12-3+
InChIKeyIQINFCYYIDFTDK-KGVSQERTSA-N
MW495.41 g/mol
LogP5.96
Rot. Bonds7

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

(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 169092980) has the molecular formula C26H16F3NO6 and a molecular weight of 495.41 g/mol. Its IUPAC name is (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid
PubChem CID169092980
Molecular FormulaC26H16F3NO6
Molecular Weight495.41 g/mol
Exact Mass495.09
IUPAC Name(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(OC(F)(F)F)cc3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C26H16F3NO6/c27-26(28,29)36-19-9-4-16(5-10-19)24(34)21-14-30-22-13-17(31)6-11-20(22)25(21)35-18-7-1-15(2-8-18)3-12-23(32)33/h1-14,31H,(H,32,33)/b12-3+
InChIKeyIQINFCYYIDFTDK-KGVSQERTSA-N
XLogP5.96
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid (CID 169092980) is (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccc(OC(F)(F)F)cc3)cnc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is IQINFCYYIDFTDK-KGVSQERTSA-N. The full InChI is InChI=1S/C26H16F3NO6/c27-26(28,29)36-19-9-4-16(5-10-19)24(34)21-14-30-22-13-17(31)6-11-20(22)25(21)35-18-7-1-15(2-8-18)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-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 495.41 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[7-hydroxy-3-[4-(trifluoromethoxy)benzoyl]quinolin-4-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 169092980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).