N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C20H18N4O4 — CID 9177119

IUPACN-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESC=CCOc1ccc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C20H18N4O4/c1-3-10-28-16-9-8-13(11-17(16)27-2)12-21-23-20(26)18-14-6-4-5-7-15(14)19(25)24-22-18/h3-9,11-12H,1,10H2,2H3,(H,23,26)(H,24,25)/b21-12-
InChIKeyYLXFVUOWWNMSES-MTJSOVHGSA-N
MW378.39 g/mol
LogP2.26
Rot. Bonds7

About N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9177119) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9177119
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC NameN-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESC=CCOc1ccc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C20H18N4O4/c1-3-10-28-16-9-8-13(11-17(16)27-2)12-21-23-20(26)18-14-6-4-5-7-15(14)19(25)24-22-18/h3-9,11-12H,1,10H2,2H3,(H,23,26)(H,24,25)/b21-12-
InChIKeyYLXFVUOWWNMSES-MTJSOVHGSA-N
XLogP2.26
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176981
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848632
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
5-bromo-2-methoxy-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6275932
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 126126513
2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 3247960
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9177119) is N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is C=CCOc1ccc(/C=N\NC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC.
What is the InChIKey of N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is YLXFVUOWWNMSES-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-3-10-28-16-9-8-13(11-17(16)27-2)12-21-23-20(26)18-14-6-4-5-7-15(14)19(25)24-22-18/h3-9,11-12H,1,10H2,2H3,(H,23,26)(H,24,25)/b21-12-.
What are the key properties of N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9177119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).