4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate

C19H16N2O6 — CID 140526727

IUPAC4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)ON=Cc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIInChI=1S/C19H16N2O6/c1-26-18(23)15-7-9-16(10-8-15)19(24)27-20-12-14-4-2-13(3-5-14)6-11-17(22)21-25/h2-12,25H,1H3,(H,21,22)/b11-6+,20-12?
InChIKeyQSUIAHLVFPSQHK-XGTXUTLRSA-N
MW368.35 g/mol
LogP2.18
Rot. Bonds6

About 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 140526727) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID140526727
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)ON=Cc2ccc(/C=C/C(=O)NO)cc2)cc1
InChIInChI=1S/C19H16N2O6/c1-26-18(23)15-7-9-16(10-8-15)19(24)27-20-12-14-4-2-13(3-5-14)6-11-17(22)21-25/h2-12,25H,1H3,(H,21,22)/b11-6+,20-12?
InChIKeyQSUIAHLVFPSQHK-XGTXUTLRSA-N
XLogP2.18
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(Z)-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]hydrazinylidene]methyl]benzoate
CID 126070082
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
CID 87528511
methyl 4-[3-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-3-oxoprop-1-enyl]benzoate
CID 78773339
ethane;[(E)-(4-hydroxyphenyl)methylideneamino] 4-methoxybenzoate
CID 143594919
[(E)-(4-methylphenyl)methylideneamino] 4-chlorobenzoate
CID 6894030
[(E)-benzylideneamino] 4-methoxybenzoate
CID 10634747
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
methyl 4-[(E)-4-methoxy-3-oxobut-1-enyl]benzoate
CID 134965384
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556

Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate (CID 140526727) is 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)ON=Cc2ccc(/C=C/C(=O)NO)cc2)cc1.
What is the InChIKey of 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is QSUIAHLVFPSQHK-XGTXUTLRSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-26-18(23)15-7-9-16(10-8-15)19(24)27-20-12-14-4-2-13(3-5-14)6-11-17(22)21-25/h2-12,25H,1H3,(H,21,22)/b11-6+,20-12?.
What are the key properties of 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 368.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylideneamino] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 140526727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).