4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid

C31H30O6 — CID 10074632

About 4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid

4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid (PubChem CID 10074632) has the molecular formula C31H30O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid
• PubChem CID: 10074632
• Molecular Formula: C31H30O6
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.20
• IUPAC Name: 4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid
• SMILES: CCOCOc1ccc(C2=CCC(C)(C)c3cc(C(O)C#Cc4ccc(C(=O)O)cc4O)ccc32)cc1
• InChI: InChI=1S/C31H30O6/c1-4-36-19-37-24-11-7-20(8-12-24)25-15-16-31(2,3)27-17-22(9-13-26(25)27)28(32)14-10-21-5-6-23(30(34)35)18-29(21)33/h5-9,11-13,15,17-18,28,32-33H,4,16,19H2,1-3H3,(H,34,35)
• InChIKey: UXFCIYVYKRUJIW-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid (CID 10074632) is 4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid.

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

The canonical SMILES for 4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid is CCOCOc1ccc(C2=CCC(C)(C)c3cc(C(O)C#Cc4ccc(C(=O)O)cc4O)ccc32)cc1.

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

The InChIKey is UXFCIYVYKRUJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O6/c1-4-36-19-37-24-11-7-20(8-12-24)25-15-16-31(2,3)27-17-22(9-13-26(25)27)28(32)14-10-21-5-6-23(30(34)35)18-29(21)33/h5-9,11-13,15,17-18,28,32-33H,4,16,19H2,1-3H3,(H,34,35).

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

4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid has a molecular weight of 498.58 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-(ethoxymethoxy)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]-3-hydroxyprop-1-ynyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 10074632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).