N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C19H14F3N3O4 — CID 57396339

IUPACN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)cc1O
InChIInChI=1S/C19H14F3N3O4/c1-29-15-6-5-10(7-14(15)26)8-24-25-18(28)12-9-23-16-11(17(12)27)3-2-4-13(16)19(20,21)22/h2-9,26H,1H3,(H,23,27)(H,25,28)/b24-8+
InChIKeyPRSYLYDCQXOXCI-KTZMUZOWSA-N
MW405.33 g/mol
LogP3.03
Rot. Bonds4

About N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 57396339) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID57396339
Molecular FormulaC19H14F3N3O4
Molecular Weight405.33 g/mol
Exact Mass405.09
IUPAC NameN-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)cc1O
InChIInChI=1S/C19H14F3N3O4/c1-29-15-6-5-10(7-14(15)26)8-24-25-18(28)12-9-23-16-11(17(12)27)3-2-4-13(16)19(20,21)22/h2-9,26H,1H3,(H,23,27)(H,25,28)/b24-8+
InChIKeyPRSYLYDCQXOXCI-KTZMUZOWSA-N
XLogP3.03
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 57396339) is N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is COc1ccc(/C=N/NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)cc1O.
What is the InChIKey of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is PRSYLYDCQXOXCI-KTZMUZOWSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c1-29-15-6-5-10(7-14(15)26)8-24-25-18(28)12-9-23-16-11(17(12)27)3-2-4-13(16)19(20,21)22/h2-9,26H,1H3,(H,23,27)(H,25,28)/b24-8+.
What are the key properties of N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 405.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 57396339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).