5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid

C23H20N4O5 — CID 143836246

IUPAC5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid
SMILES[H]/N=C(C)/C(=N/Nc1cccc(-c2ccc(C(=O)O)o2)c1O)C(=O)Nc1ccc2c(c1)CC2
InChIInChI=1S/C23H20N4O5/c1-12(24)20(22(29)25-15-8-7-13-5-6-14(13)11-15)27-26-17-4-2-3-16(21(17)28)18-9-10-19(32-18)23(30)31/h2-4,7-11,24,26,28H,5-6H2,1H3,(H,25,29)(H,30,31)/b24-12+,27-20-
InChIKeyHGIKNEOFMFOIIE-KQRJGSHHSA-N
MW432.44 g/mol
LogP3.90
Rot. Bonds7

About 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid

5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid (PubChem CID 143836246) has the molecular formula C23H20N4O5 and a molecular weight of 432.44 g/mol. Its IUPAC name is 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid
PubChem CID143836246
Molecular FormulaC23H20N4O5
Molecular Weight432.44 g/mol
Exact Mass432.14
IUPAC Name5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid
SMILES[H]/N=C(C)/C(=N/Nc1cccc(-c2ccc(C(=O)O)o2)c1O)C(=O)Nc1ccc2c(c1)CC2
InChIInChI=1S/C23H20N4O5/c1-12(24)20(22(29)25-15-8-7-13-5-6-14(13)11-15)27-26-17-4-2-3-16(21(17)28)18-9-10-19(32-18)23(30)31/h2-4,7-11,24,26,28H,5-6H2,1H3,(H,25,29)(H,30,31)/b24-12+,27-20-
InChIKeyHGIKNEOFMFOIIE-KQRJGSHHSA-N
XLogP3.90
TPSA148.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid (CID 143836246) is 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid is [H]/N=C(C)/C(=N/Nc1cccc(-c2ccc(C(=O)O)o2)c1O)C(=O)Nc1ccc2c(c1)CC2.
What is the InChIKey of 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid?
The InChIKey is HGIKNEOFMFOIIE-KQRJGSHHSA-N. The full InChI is InChI=1S/C23H20N4O5/c1-12(24)20(22(29)25-15-8-7-13-5-6-14(13)11-15)27-26-17-4-2-3-16(21(17)28)18-9-10-19(32-18)23(30)31/h2-4,7-11,24,26,28H,5-6H2,1H3,(H,25,29)(H,30,31)/b24-12+,27-20-.
What are the key properties of 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid?
5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid is sourced from PubChem (CID 143836246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).