4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid

C39H37NO5 — CID 10416138

About 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid

4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 10416138) has the molecular formula C39H37NO5 and a molecular weight of 599.73 g/mol. Its IUPAC name is 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
• PubChem CID: 10416138
• Molecular Formula: C39H37NO5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.27
• IUPAC Name: 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
• SMILES: CC(C)(C)c1ccc(OC(=O)Nc2ccc(C3=CCC(C)(C)c4cc(C(O)C#Cc5ccc(C(=O)O)cc5)ccc43)cc2)cc1
• InChI: InChI=1S/C39H37NO5/c1-38(2,3)29-14-18-31(19-15-29)45-37(44)40-30-16-11-26(12-17-30)32-22-23-39(4,5)34-24-28(13-20-33(32)34)35(41)21-8-25-6-9-27(10-7-25)36(42)43/h6-7,9-20,22,24,35,41H,23H2,1-5H3,(H,40,44)(H,42,43)
• InChIKey: PNINFWRJGALNKM-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid?

The IUPAC name of 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid (CID 10416138) is 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid.

What is the SMILES notation for 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid?

The canonical SMILES for 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid is CC(C)(C)c1ccc(OC(=O)Nc2ccc(C3=CCC(C)(C)c4cc(C(O)C#Cc5ccc(C(=O)O)cc5)ccc43)cc2)cc1.

What is the InChIKey of 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid?

The InChIKey is PNINFWRJGALNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37NO5/c1-38(2,3)29-14-18-31(19-15-29)45-37(44)40-30-16-11-26(12-17-30)32-22-23-39(4,5)34-24-28(13-20-33(32)34)35(41)21-8-25-6-9-27(10-7-25)36(42)43/h6-7,9-20,22,24,35,41H,23H2,1-5H3,(H,40,44)(H,42,43).

What are the key properties of 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid?

4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 599.73 g/mol, XLogP of 8.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-[(4-tert-butylphenoxy)carbonylamino]phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 10416138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).