4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid

C18H16N2O5 — CID 135498815

IUPAC4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid
SMILESC/C(O)=C(\N=N\c1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O5/c1-12(21)16(18(24)25-11-13-5-3-2-4-6-13)20-19-15-9-7-14(8-10-15)17(22)23/h2-10,21H,11H2,1H3,(H,22,23)/b16-12+,20-19+
InChIKeySRUVEJKCLLHZAW-ZIWPDZPSSA-N
MW340.34 g/mol
LogP4.00
Rot. Bonds6

About 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid

4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid (PubChem CID 135498815) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid
PubChem CID135498815
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid
SMILESC/C(O)=C(\N=N\c1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16N2O5/c1-12(21)16(18(24)25-11-13-5-3-2-4-6-13)20-19-15-9-7-14(8-10-15)17(22)23/h2-10,21H,11H2,1H3,(H,22,23)/b16-12+,20-19+
InChIKeySRUVEJKCLLHZAW-ZIWPDZPSSA-N
XLogP4.00
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
(E)-3-hydroxy-2-phenyldiazenyl-N-(2-phenylmethoxyphenyl)but-2-enamide
CID 178130112
4-phenyldiazenylbenzoic acid
CID 15276
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate
CID 135777563
benzyl 2-methylprop-2-enoate;butane
CID 174907722
ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
CID 135430619
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135628605

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid (CID 135498815) is 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid is C/C(O)=C(\N=N\c1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid?
The InChIKey is SRUVEJKCLLHZAW-ZIWPDZPSSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-12(21)16(18(24)25-11-13-5-3-2-4-6-13)20-19-15-9-7-14(8-10-15)17(22)23/h2-10,21H,11H2,1H3,(H,22,23)/b16-12+,20-19+.
What are the key properties of 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid?
4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135498815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).