2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid

C32H28N4O4 — CID 54289654

About 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid

2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 54289654) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid
• PubChem CID: 54289654
• Molecular Formula: C32H28N4O4
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.21
• IUPAC Name: 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid
• SMILES: O=C(O)C(=O)c1cccc2c1CCCC2CC=NN(C(=O)N(c1ccccc1)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C32H28N4O4/c37-30(31(38)39)29-18-8-16-27-23(10-7-17-28(27)29)19-21-34-36(25-13-5-2-6-14-25)32(40)35(24-11-3-1-4-12-24)26-15-9-20-33-22-26/h1-6,8-9,11-16,18,20-23H,7,10,17,19H2,(H,38,39)
• InChIKey: RWPGEGPWMQLXLZ-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid?

The IUPAC name of 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid (CID 54289654) is 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid.

What is the SMILES notation for 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid?

The canonical SMILES for 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid is O=C(O)C(=O)c1cccc2c1CCCC2CC=NN(C(=O)N(c1ccccc1)c1cccnc1)c1ccccc1.

What is the InChIKey of 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid?

The InChIKey is RWPGEGPWMQLXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4/c37-30(31(38)39)29-18-8-16-27-23(10-7-17-28(27)29)19-21-34-36(25-13-5-2-6-14-25)32(40)35(24-11-3-1-4-12-24)26-15-9-20-33-22-26/h1-6,8-9,11-16,18,20-23H,7,10,17,19H2,(H,38,39).

What are the key properties of 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid?

2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 532.60 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-2-[5-[2-[phenyl-[phenyl(pyridin-3-yl)carbamoyl]hydrazinylidene]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 54289654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).