4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one

C17H10ClF3N2O3 — CID 135549392

IUPAC4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1/C=N/O
InChIInChI=1S/C17H10ClF3N2O3/c18-9-2-4-14(24)11(6-9)15-10-5-8(17(19,20)21)1-3-13(10)23-16(25)12(15)7-22-26/h1-7,24,26H,(H,23,25)/b22-7+
InChIKeyOGHULWHSOGUBAH-QPJQQBGISA-N
MW382.73 g/mol
LogP4.38
Rot. Bonds2

About 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one

4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 135549392) has the molecular formula C17H10ClF3N2O3 and a molecular weight of 382.73 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID135549392
Molecular FormulaC17H10ClF3N2O3
Molecular Weight382.73 g/mol
Exact Mass382.03
IUPAC Name4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1/C=N/O
InChIInChI=1S/C17H10ClF3N2O3/c18-9-2-4-14(24)11(6-9)15-10-5-8(17(19,20)21)1-3-13(10)23-16(25)12(15)7-22-26/h1-7,24,26H,(H,23,25)/b22-7+
InChIKeyOGHULWHSOGUBAH-QPJQQBGISA-N
XLogP4.38
TPSA85.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one (CID 135549392) is 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1/C=N/O.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is OGHULWHSOGUBAH-QPJQQBGISA-N. The full InChI is InChI=1S/C17H10ClF3N2O3/c18-9-2-4-14(24)11(6-9)15-10-5-8(17(19,20)21)1-3-13(10)23-16(25)12(15)7-22-26/h1-7,24,26H,(H,23,25)/b22-7+.
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 382.73 g/mol, XLogP of 4.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[(E)-hydroxyiminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 135549392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).