2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid

C32H39NO4 — CID 10255477

About 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid

2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid (PubChem CID 10255477) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
• PubChem CID: 10255477
• Molecular Formula: C32H39NO4
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.29
• IUPAC Name: 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
• SMILES: CC(C)N1CC=C(c2cc(C(=O)/C=C\c3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)CC1
• InChI: InChI=1S/C32H39NO4/c1-20(2)33-15-11-22(12-16-33)25-18-23(19-26-29(25)32(5,6)14-13-31(26,3)4)27(34)10-8-21-7-9-24(30(36)37)28(35)17-21/h7-11,17-20,35H,12-16H2,1-6H3,(H,36,37)/b10-8-
• InChIKey: QCKXCFLNQXCVKH-NTMALXAHSA-N
• XLogP: 6.83
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

The IUPAC name of 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid (CID 10255477) is 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid.

What is the SMILES notation for 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

The canonical SMILES for 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid is CC(C)N1CC=C(c2cc(C(=O)/C=C\c3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)CC1.

What is the InChIKey of 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

The InChIKey is QCKXCFLNQXCVKH-NTMALXAHSA-N. The full InChI is InChI=1S/C32H39NO4/c1-20(2)33-15-11-22(12-16-33)25-18-23(19-26-29(25)32(5,6)14-13-31(26,3)4)27(34)10-8-21-7-9-24(30(36)37)28(35)17-21/h7-11,17-20,35H,12-16H2,1-6H3,(H,36,37)/b10-8-.

What are the key properties of 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?

2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid has a molecular weight of 501.67 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-4-[(Z)-3-oxo-3-[5,5,8,8-tetramethyl-4-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 10255477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).