N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C26H23N5O4 — CID 15947663

IUPACN-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESCOc1ccccc1/C(C)=N/NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C26H23N5O4/c1-16(18-12-8-9-15-21(18)35-2)28-31-26(34)23(27-24(32)17-10-4-3-5-11-17)22-19-13-6-7-14-20(19)25(33)30-29-22/h3-15,23H,1-2H3,(H,27,32)(H,30,33)(H,31,34)/b28-16+
InChIKeySHXMATYKPWRESQ-LQKURTRISA-N
MW469.50 g/mol
LogP2.94
Rot. Bonds7

About N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 15947663) has the molecular formula C26H23N5O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
PubChem CID15947663
Molecular FormulaC26H23N5O4
Molecular Weight469.50 g/mol
Exact Mass469.18
IUPAC NameN-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESCOc1ccccc1/C(C)=N/NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C26H23N5O4/c1-16(18-12-8-9-15-21(18)35-2)28-31-26(34)23(27-24(32)17-10-4-3-5-11-17)22-19-13-6-7-14-20(19)25(33)30-29-22/h3-15,23H,1-2H3,(H,27,32)(H,30,33)(H,31,34)/b28-16+
InChIKeySHXMATYKPWRESQ-LQKURTRISA-N
XLogP2.94
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
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-[(1S)-2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 129449543
N-[(1R)-2-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 129449464
N-[2-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 2831900
N-[2-[2-[1-(4-methyl-2-pyridinyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 91318378
N-[2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[1-[3-(trifluoromethyl)phenyl]ethylidene]hydrazinyl]ethyl]benzamide
CID 87771313
N-[(1S)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]benzamide
CID 27543395
N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 2833448
N-[(1S)-2-oxo-2-[(2Z)-2-[1-[(3S)-2-oxooxolan-3-yl]ethylidene]hydrazinyl]-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 98457637
N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 92957493
N-[(1S)-2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
CID 135899585
N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]benzamide
CID 97046203
N-[(1R)-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)-2-[(2E)-2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6867420

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 15947663) is N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is COc1ccccc1/C(C)=N/NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is SHXMATYKPWRESQ-LQKURTRISA-N. The full InChI is InChI=1S/C26H23N5O4/c1-16(18-12-8-9-15-21(18)35-2)28-31-26(34)23(27-24(32)17-10-4-3-5-11-17)22-19-13-6-7-14-20(19)25(33)30-29-22/h3-15,23H,1-2H3,(H,27,32)(H,30,33)(H,31,34)/b28-16+.
What are the key properties of N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 469.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[1-(2-methoxyphenyl)ethylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 15947663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).