2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid

C23H15N3O5 — CID 91490207

IUPAC2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid
SMILESN#CC(=Cc1ccc(O)cc1)C(=O)Oc1ccc(/N=N/c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H15N3O5/c24-14-16(13-15-5-9-18(27)10-6-15)23(30)31-19-11-7-17(8-12-19)25-26-21-4-2-1-3-20(21)22(28)29/h1-13,27H,(H,28,29)/b16-13?,26-25+
InChIKeyMQLFRFTYXOKLHN-TUSYDXPZSA-N
MW413.39 g/mol
LogP5.02
Rot. Bonds6

About 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid

2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid (PubChem CID 91490207) has the molecular formula C23H15N3O5 and a molecular weight of 413.39 g/mol. Its IUPAC name is 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid
PubChem CID91490207
Molecular FormulaC23H15N3O5
Molecular Weight413.39 g/mol
Exact Mass413.10
IUPAC Name2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid
SMILESN#CC(=Cc1ccc(O)cc1)C(=O)Oc1ccc(/N=N/c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H15N3O5/c24-14-16(13-15-5-9-18(27)10-6-15)23(30)31-19-11-7-17(8-12-19)25-26-21-4-2-1-3-20(21)22(28)29/h1-13,27H,(H,28,29)/b16-13?,26-25+
InChIKeyMQLFRFTYXOKLHN-TUSYDXPZSA-N
XLogP5.02
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
CID 730558
(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 167287450
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
2-[[4-(methylamino)phenyl]diazenyl]benzoic acid
CID 13038165
(4-phenylpiperidin-4-yl) (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 167315974
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
2-[(4-anilinophenyl)diazenyl]benzoic acid
CID 101005663
benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 4062977
2-[[4-hydroxy-3-[(4-methoxyphenyl)iminomethyl]phenyl]diazenyl]benzoic acid
CID 136901151
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate
CID 135774565
[4-[(E)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126075966
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid?
The IUPAC name of 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid (CID 91490207) is 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid is N#CC(=Cc1ccc(O)cc1)C(=O)Oc1ccc(/N=N/c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid?
The InChIKey is MQLFRFTYXOKLHN-TUSYDXPZSA-N. The full InChI is InChI=1S/C23H15N3O5/c24-14-16(13-15-5-9-18(27)10-6-15)23(30)31-19-11-7-17(8-12-19)25-26-21-4-2-1-3-20(21)22(28)29/h1-13,27H,(H,28,29)/b16-13?,26-25+.
What are the key properties of 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid?
2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid has a molecular weight of 413.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]oxyphenyl]diazenyl]benzoic acid is sourced from PubChem (CID 91490207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).