methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate

C16H19F2N3O5 — CID 165341106

IUPACmethyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
SMILESCOC/C(O)=C(/N=N/c1cc(F)c(N2CCOCC2)cc1F)C(=O)OC
InChIInChI=1S/C16H19F2N3O5/c1-24-9-14(22)15(16(23)25-2)20-19-12-7-11(18)13(8-10(12)17)21-3-5-26-6-4-21/h7-8,22H,3-6,9H2,1-2H3/b15-14-,20-19+
InChIKeyBXWOEVFYBHNFLY-UNGFROSVSA-N
MW371.34 g/mol
LogP2.47
Rot. Bonds6

About methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate

methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate (PubChem CID 165341106) has the molecular formula C16H19F2N3O5 and a molecular weight of 371.34 g/mol. Its IUPAC name is methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
PubChem CID165341106
Molecular FormulaC16H19F2N3O5
Molecular Weight371.34 g/mol
Exact Mass371.13
IUPAC Namemethyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
SMILESCOC/C(O)=C(/N=N/c1cc(F)c(N2CCOCC2)cc1F)C(=O)OC
InChIInChI=1S/C16H19F2N3O5/c1-24-9-14(22)15(16(23)25-2)20-19-12-7-11(18)13(8-10(12)17)21-3-5-26-6-4-21/h7-8,22H,3-6,9H2,1-2H3/b15-14-,20-19+
InChIKeyBXWOEVFYBHNFLY-UNGFROSVSA-N
XLogP2.47
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluoro-4-morpholin-4-ylphenyl)-N,5-bis(methoxymethyl)-4-oxopyridazine-3-carboxamide
CID 90745425
2-chloro-5-fluoro-4-morpholin-4-ylbenzoate
CID 3497323
4-(2,5-difluoro-4-morpholin-4-ylanilino)cyclohexane-1-carboxylic acid
CID 122034245
methyl 2-(4-fluoro-5-morpholin-4-yl-2-nitroanilino)-3-hydroxy-2-phenylpropanoate
CID 102228534
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
3-(4,5-difluoro-2-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 115112637
N-(3-fluoro-4-morpholin-4-ylphenyl)propanamide
CID 144950070
methyl 2-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-2-(1-methyl-2-pyridinylidene)acetate
CID 76699827
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 3728936
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
4-[(4,5-difluoro-2-morpholin-4-ylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122093371
2-[(3-fluoro-4-morpholin-4-ylbenzoyl)amino]acetic acid
CID 119350129

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
The IUPAC name of methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate (CID 165341106) is methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate is COC/C(O)=C(/N=N/c1cc(F)c(N2CCOCC2)cc1F)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
The InChIKey is BXWOEVFYBHNFLY-UNGFROSVSA-N. The full InChI is InChI=1S/C16H19F2N3O5/c1-24-9-14(22)15(16(23)25-2)20-19-12-7-11(18)13(8-10(12)17)21-3-5-26-6-4-21/h7-8,22H,3-6,9H2,1-2H3/b15-14-,20-19+.
What are the key properties of methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate?
methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate has a molecular weight of 371.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(2,5-difluoro-4-morpholin-4-ylphenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate is sourced from PubChem (CID 165341106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).