2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid

C35H26N4O4 — CID 76574408

About 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid

2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid (PubChem CID 76574408) has the molecular formula C35H26N4O4 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid
• PubChem CID: 76574408
• Molecular Formula: C35H26N4O4
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.20
• IUPAC Name: 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid
• SMILES: [C-]#[N+]C1=NN(c2ccccc2)C(=O)C1=Cc1ccc2c(c1)CCCN2c1ccc(C=Cc2ccc(C(=O)O)c(O)c2)cc1
• InChI: InChI=1S/C35H26N4O4/c1-36-33-30(34(41)39(37-33)28-7-3-2-4-8-28)21-25-14-18-31-26(20-25)6-5-19-38(31)27-15-11-23(12-16-27)9-10-24-13-17-29(35(42)43)32(40)22-24/h2-4,7-18,20-22,40H,5-6,19H2,(H,42,43)
• InChIKey: FIFUOKINYHDAAD-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 97.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid?

The IUPAC name of 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid (CID 76574408) is 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid.

What is the SMILES notation for 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid?

The canonical SMILES for 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid is [C-]#[N+]C1=NN(c2ccccc2)C(=O)C1=Cc1ccc2c(c1)CCCN2c1ccc(C=Cc2ccc(C(=O)O)c(O)c2)cc1.

What is the InChIKey of 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid?

The InChIKey is FIFUOKINYHDAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O4/c1-36-33-30(34(41)39(37-33)28-7-3-2-4-8-28)21-25-14-18-31-26(20-25)6-5-19-38(31)27-15-11-23(12-16-27)9-10-24-13-17-29(35(42)43)32(40)22-24/h2-4,7-18,20-22,40H,5-6,19H2,(H,42,43).

What are the key properties of 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid?

2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid has a molecular weight of 566.62 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[2-[4-[6-[(3-isocyano-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 76574408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).