2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate

C20H18N3O7- — CID 8982308

IUPAC2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate
SMILESCOc1ccc(/C=N\NC(=O)CN2C(=O)COc3ccccc32)c(C(=O)[O-])c1OC
InChIInChI=1S/C20H19N3O7/c1-28-15-8-7-12(18(20(26)27)19(15)29-2)9-21-22-16(24)10-23-13-5-3-4-6-14(13)30-11-17(23)25/h3-9H,10-11H2,1-2H3,(H,22,24)(H,26,27)/p-1/b21-9-
InChIKeyPPNHBNCKJLVJNN-NKVSQWTQSA-M
MW412.38 g/mol
LogP-0.06
Rot. Bonds7

About 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate

2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 8982308) has the molecular formula C20H18N3O7- and a molecular weight of 412.38 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate
PubChem CID8982308
Molecular FormulaC20H18N3O7-
Molecular Weight412.38 g/mol
Exact Mass412.12
IUPAC Name2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate
SMILESCOc1ccc(/C=N\NC(=O)CN2C(=O)COc3ccccc32)c(C(=O)[O-])c1OC
InChIInChI=1S/C20H19N3O7/c1-28-15-8-7-12(18(20(26)27)19(15)29-2)9-21-22-16(24)10-23-13-5-3-4-6-14(13)30-11-17(23)25/h3-9H,10-11H2,1-2H3,(H,22,24)(H,26,27)/p-1/b21-9-
InChIKeyPPNHBNCKJLVJNN-NKVSQWTQSA-M
XLogP-0.06
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate with MolForge

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Related Compounds

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 153408141
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731113
6-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 8974652
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731119
6-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 8979033
(E)-3-(2-methoxy-5-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
CID 9225849
N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135404639
methyl 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 2992916
N-(2-iodo-5-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47088024
N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731109
6-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 4519390
N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 44722878

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate (CID 8982308) is 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate is COc1ccc(/C=N\NC(=O)CN2C(=O)COc3ccccc32)c(C(=O)[O-])c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is PPNHBNCKJLVJNN-NKVSQWTQSA-M. The full InChI is InChI=1S/C20H19N3O7/c1-28-15-8-7-12(18(20(26)27)19(15)29-2)9-21-22-16(24)10-23-13-5-3-4-6-14(13)30-11-17(23)25/h3-9H,10-11H2,1-2H3,(H,22,24)(H,26,27)/p-1/b21-9-.
What are the key properties of 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate?
2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 412.38 g/mol, XLogP of -0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 8982308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).