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

C25H17NO5 — CID 169092977

IUPAC(E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C25H17NO5/c27-18-9-12-20-22(14-18)26-15-21(24(30)17-4-2-1-3-5-17)25(20)31-19-10-6-16(7-11-19)8-13-23(28)29/h1-15,27H,(H,28,29)/b13-8+
InChIKeyUSVBEIQOQZNYMM-MDWZMJQESA-N
MW411.41 g/mol
LogP5.06
Rot. Bonds6

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

(E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 169092977) has the molecular formula C25H17NO5 and a molecular weight of 411.41 g/mol. Its IUPAC name is (E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid
PubChem CID169092977
Molecular FormulaC25H17NO5
Molecular Weight411.41 g/mol
Exact Mass411.11
IUPAC Name(E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)cnc3cc(O)ccc23)cc1
InChIInChI=1S/C25H17NO5/c27-18-9-12-20-22(14-18)26-15-21(24(30)17-4-2-1-3-5-17)25(20)31-19-10-6-16(7-11-19)8-13-23(28)29/h1-15,27H,(H,28,29)/b13-8+
InChIKeyUSVBEIQOQZNYMM-MDWZMJQESA-N
XLogP5.06
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.41
LogP ≤ 55.06
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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Related Compounds

(E)-3-[4-[7-hydroxy-3-(4-methoxybenzoyl)quinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
CID 169092981
(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]prop-2-enoic acid
CID 175448183
(E)-3-[4-(4-phenoxybenzoyl)phenyl]prop-2-enoic acid
CID 11501077
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
(E)-3-[4-[3-(2-ethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxy-3-methylphenyl]prop-2-enoic acid
CID 175448220
(E)-3-[4-[3-(3,5-dimethylbenzoyl)-7-phenylmethoxyquinolin-4-yl]oxyphenyl]-2-methylprop-2-enoic acid
CID 169092960
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
diphenylmethanone;(E)-3-phenylprop-2-enoic acid
CID 70019468
(E)-3-[4-[[2-[2-(fluoromethoxy)phenyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 118585686
(E)-3-[4-[2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
CID 70014901
(E)-3-[4-[[6-hydroxy-2-(3-methylimidazole-4-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129221170
(E)-3-[4-[[6-hydroxy-2-(2-propan-2-ylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 77105904

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid (CID 169092977) is (E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(C(=O)c3ccccc3)cnc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is USVBEIQOQZNYMM-MDWZMJQESA-N. The full InChI is InChI=1S/C25H17NO5/c27-18-9-12-20-22(14-18)26-15-21(24(30)17-4-2-1-3-5-17)25(20)31-19-10-6-16(7-11-19)8-13-23(28)29/h1-15,27H,(H,28,29)/b13-8+.
What are the key properties of (E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 411.41 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-benzoyl-7-hydroxyquinolin-4-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 169092977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).