4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid

C30H28O4 — CID 69073874

About 4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid

4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid (PubChem CID 69073874) has the molecular formula C30H28O4 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid
• PubChem CID: 69073874
• Molecular Formula: C30H28O4
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.20
• IUPAC Name: 4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid
• SMILES: COCc1ccc(C2=CCC(C)(C)c3cc(C(O)C#Cc4ccc(C(=O)O)cc4)ccc32)cc1
• InChI: InChI=1S/C30H28O4/c1-30(2)17-16-25(22-9-6-21(7-10-22)19-34-3)26-14-13-24(18-27(26)30)28(31)15-8-20-4-11-23(12-5-20)29(32)33/h4-7,9-14,16,18,28,31H,17,19H2,1-3H3,(H,32,33)
• InChIKey: GBALZZRJKBJJRQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid (CID 69073874) is 4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid.

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

The canonical SMILES for 4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid is COCc1ccc(C2=CCC(C)(C)c3cc(C(O)C#Cc4ccc(C(=O)O)cc4)ccc32)cc1.

What is the InChIKey of 4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid?

The InChIKey is GBALZZRJKBJJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4/c1-30(2)17-16-25(22-9-6-21(7-10-22)19-34-3)26-14-13-24(18-27(26)30)28(31)15-8-20-4-11-23(12-5-20)29(32)33/h4-7,9-14,16,18,28,31H,17,19H2,1-3H3,(H,32,33).

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

4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid has a molecular weight of 452.55 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hydroxy-3-[5-[4-(methoxymethyl)phenyl]-8,8-dimethyl-7H-naphthalen-2-yl]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 69073874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).