4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid

C14H16N2O7 — CID 135475559

IUPAC4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
SMILESCOC(=O)C(/N=N/c1ccc(C(=O)O)cc1)=C(/O)C(OC)OC
InChIInChI=1S/C14H16N2O7/c1-21-13(20)10(11(17)14(22-2)23-3)16-15-9-6-4-8(5-7-9)12(18)19/h4-7,14,17H,1-3H3,(H,18,19)/b11-10-,16-15+
InChIKeyZADNBCZOHLRWPB-JXNPCESCSA-N
MW324.29 g/mol
LogP2.03
Rot. Bonds7

About 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid

4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid (PubChem CID 135475559) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
PubChem CID135475559
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Name4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
SMILESCOC(=O)C(/N=N/c1ccc(C(=O)O)cc1)=C(/O)C(OC)OC
InChIInChI=1S/C14H16N2O7/c1-21-13(20)10(11(17)14(22-2)23-3)16-15-9-6-4-8(5-7-9)12(18)19/h4-7,14,17H,1-3H3,(H,18,19)/b11-10-,16-15+
InChIKeyZADNBCZOHLRWPB-JXNPCESCSA-N
XLogP2.03
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(4-chlorophenyl)-1-hydroxy-3-methoxy-3-oxoprop-1-en-2-yl]diazenyl]benzenesulfonic acid
CID 148550264
methyl (Z)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135761135
methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate
CID 152771285
4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid
CID 135498815
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
CID 135412901
4-(nitromethyldiazenyl)benzoic acid
CID 45089844
4-phenyldiazenylbenzoic acid
CID 15276
4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
CID 176532184
3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135496450
methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
CID 20833878
4-(4-bromophenyl)-1,1,1-trifluoro-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]but-3-en-2-one
CID 135432570

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid (CID 135475559) is 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid is COC(=O)C(/N=N/c1ccc(C(=O)O)cc1)=C(/O)C(OC)OC.
What is the InChIKey of 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
The InChIKey is ZADNBCZOHLRWPB-JXNPCESCSA-N. The full InChI is InChI=1S/C14H16N2O7/c1-21-13(20)10(11(17)14(22-2)23-3)16-15-9-6-4-8(5-7-9)12(18)19/h4-7,14,17H,1-3H3,(H,18,19)/b11-10-,16-15+.
What are the key properties of 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid?
4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid has a molecular weight of 324.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135475559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).