N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide

C27H20N4O4 — CID 44727158

IUPACN-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
SMILESO=C(COc1ccccc1-c1ccnn1-c1ccccc1)N/N=C/c1coc2ccccc2c1=O
InChIInChI=1S/C27H20N4O4/c32-26(30-28-16-19-17-34-25-13-7-5-11-22(25)27(19)33)18-35-24-12-6-4-10-21(24)23-14-15-29-31(23)20-8-2-1-3-9-20/h1-17H,18H2,(H,30,32)/b28-16+
InChIKeyDOOWJPOUJKKRSD-LQKURTRISA-N
MW464.48 g/mol
LogP4.17
Rot. Bonds7

About N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide

N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide (PubChem CID 44727158) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
PubChem CID44727158
Molecular FormulaC27H20N4O4
Molecular Weight464.48 g/mol
Exact Mass464.15
IUPAC NameN-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
SMILESO=C(COc1ccccc1-c1ccnn1-c1ccccc1)N/N=C/c1coc2ccccc2c1=O
InChIInChI=1S/C27H20N4O4/c32-26(30-28-16-19-17-34-25-13-7-5-11-22(25)27(19)33)18-35-24-12-6-4-10-21(24)23-14-15-29-31(23)20-8-2-1-3-9-20/h1-17H,18H2,(H,30,32)/b28-16+
InChIKeyDOOWJPOUJKKRSD-LQKURTRISA-N
XLogP4.17
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
CID 44723070
N-[(E)-benzylideneamino]-2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44722971
N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide
CID 1022244
2-[4-bromo-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 44724900
2-[4-chloro-2-(2-phenylpyrazol-3-yl)phenoxy]-N-[(E)-(3-chloroquinoxalin-2-yl)methylideneamino]acetamide
CID 6876041
[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362
N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1366300
N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide
CID 175293319
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide
CID 44722794
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6166181
2-[2-[[[2-(2-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1244956
N-(2-methoxyphenyl)-N'-[(4-oxochromen-3-yl)methylideneamino]oxamide
CID 4563866

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide?
The IUPAC name of N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide (CID 44727158) is N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide?
The canonical SMILES for N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide is O=C(COc1ccccc1-c1ccnn1-c1ccccc1)N/N=C/c1coc2ccccc2c1=O.
What is the InChIKey of N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide?
The InChIKey is DOOWJPOUJKKRSD-LQKURTRISA-N. The full InChI is InChI=1S/C27H20N4O4/c32-26(30-28-16-19-17-34-25-13-7-5-11-22(25)27(19)33)18-35-24-12-6-4-10-21(24)23-14-15-29-31(23)20-8-2-1-3-9-20/h1-17H,18H2,(H,30,32)/b28-16+.
What are the key properties of N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide?
N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide has a molecular weight of 464.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide is sourced from PubChem (CID 44727158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).