4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid

C21H16ClN3O6 — CID 6185657

IUPAC4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid
SMILESO=C(CCC(=O)Nc1ccc(C(=O)O)cc1)N/N=C\c1coc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H16ClN3O6/c22-14-3-6-16-17(9-14)31-11-13(20(16)28)10-23-25-19(27)8-7-18(26)24-15-4-1-12(2-5-15)21(29)30/h1-6,9-11H,7-8H2,(H,24,26)(H,25,27)(H,29,30)/b23-10-
InChIKeyTZCZAIFUCNEKSA-RMORIDSASA-N
MW441.83 g/mol
LogP3.01
Rot. Bonds7

About 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid

4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid (PubChem CID 6185657) has the molecular formula C21H16ClN3O6 and a molecular weight of 441.83 g/mol. Its IUPAC name is 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid
PubChem CID6185657
Molecular FormulaC21H16ClN3O6
Molecular Weight441.83 g/mol
Exact Mass441.07
IUPAC Name4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid
SMILESO=C(CCC(=O)Nc1ccc(C(=O)O)cc1)N/N=C\c1coc2cc(Cl)ccc2c1=O
InChIInChI=1S/C21H16ClN3O6/c22-14-3-6-16-17(9-14)31-11-13(20(16)28)10-23-25-19(27)8-7-18(26)24-15-4-1-12(2-5-15)21(29)30/h1-6,9-11H,7-8H2,(H,24,26)(H,25,27)(H,29,30)/b23-10-
InChIKeyTZCZAIFUCNEKSA-RMORIDSASA-N
XLogP3.01
TPSA138.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.83
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid (CID 6185657) is 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid is O=C(CCC(=O)Nc1ccc(C(=O)O)cc1)N/N=C\c1coc2cc(Cl)ccc2c1=O.
What is the InChIKey of 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid?
The InChIKey is TZCZAIFUCNEKSA-RMORIDSASA-N. The full InChI is InChI=1S/C21H16ClN3O6/c22-14-3-6-16-17(9-14)31-11-13(20(16)28)10-23-25-19(27)8-7-18(26)24-15-4-1-12(2-5-15)21(29)30/h1-6,9-11H,7-8H2,(H,24,26)(H,25,27)(H,29,30)/b23-10-.
What are the key properties of 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid?
4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 441.83 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2Z)-2-[(7-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 6185657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).