N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C19H16F2N4O4 — CID 9176981

IUPACN-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OC(F)F
InChIInChI=1S/C19H16F2N4O4/c1-2-28-15-9-11(7-8-14(15)29-19(20)21)10-22-24-18(27)16-12-5-3-4-6-13(12)17(26)25-23-16/h3-10,19H,2H2,1H3,(H,24,27)(H,25,26)/b22-10-
InChIKeyUROITDRHZHCWJL-YVNNLAQVSA-N
MW402.36 g/mol
LogP2.69
Rot. Bonds7

About N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9176981) has the molecular formula C19H16F2N4O4 and a molecular weight of 402.36 g/mol. Its IUPAC name is N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9176981
Molecular FormulaC19H16F2N4O4
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC NameN-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OC(F)F
InChIInChI=1S/C19H16F2N4O4/c1-2-28-15-9-11(7-8-14(15)29-19(20)21)10-22-24-18(27)16-12-5-3-4-6-13(12)17(26)25-23-16/h3-10,19H,2H2,1H3,(H,24,27)(H,25,26)/b22-10-
InChIKeyUROITDRHZHCWJL-YVNNLAQVSA-N
XLogP2.69
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847
N-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177108
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
4-amino-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]benzamide
CID 9070784
3-chloro-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]benzamide
CID 9174936
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176997
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
ethyl 2,4-dimethyl-5-[(E)-[(4-oxo-3H-phthalazine-1-carbonyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722600
N-[(Z)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176963

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9176981) is N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is CCOc1cc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OC(F)F.
What is the InChIKey of N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is UROITDRHZHCWJL-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H16F2N4O4/c1-2-28-15-9-11(7-8-14(15)29-19(20)21)10-22-24-18(27)16-12-5-3-4-6-13(12)17(26)25-23-16/h3-10,19H,2H2,1H3,(H,24,27)(H,25,26)/b22-10-.
What are the key properties of N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 402.36 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9176981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).