4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid

C67H74FNO6 — CID 87980999

About 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid

4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid (PubChem CID 87980999) has the molecular formula C67H74FNO6 and a molecular weight of 1008.33 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid
• PubChem CID: 87980999
• Molecular Formula: C67H74FNO6
• Molecular Weight: 1008.33 g/mol
• Exact Mass: 1007.55
• IUPAC Name: 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid
• SMILES: CN(C)c1ccc(C(C)(C)Oc2cc(C(C#Cc3ccc(C(=O)O)cc3)OC(=O)c3ccc(C=CC(O)c4cc(CCc5ccc(F)cc5)c5c(c4)C(C)(C)CCC5(C)C)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C67H74FNO6/c1-63(2)35-37-65(5,6)59-48(26-17-45-18-29-52(68)30-19-45)39-49(40-54(59)63)56(70)33-20-43-15-24-47(25-16-43)62(73)74-57(34-21-44-13-22-46(23-14-44)61(71)72)50-41-55-60(66(7,8)38-36-64(55,3)4)58(42-50)75-67(9,10)51-27-31-53(32-28-51)69(11)12/h13-16,18-20,22-25,27-33,39-42,56-57,70H,17,26,35-38H2,1-12H3,(H,71,72)
• InChIKey: RIKIVIBHKDWDEZ-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.33
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid?

The IUPAC name of 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid (CID 87980999) is 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid.

What is the SMILES notation for 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid?

The canonical SMILES for 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid is CN(C)c1ccc(C(C)(C)Oc2cc(C(C#Cc3ccc(C(=O)O)cc3)OC(=O)c3ccc(C=CC(O)c4cc(CCc5ccc(F)cc5)c5c(c4)C(C)(C)CCC5(C)C)cc3)cc3c2C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid?

The InChIKey is RIKIVIBHKDWDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H74FNO6/c1-63(2)35-37-65(5,6)59-48(26-17-45-18-29-52(68)30-19-45)39-49(40-54(59)63)56(70)33-20-43-15-24-47(25-16-43)62(73)74-57(34-21-44-13-22-46(23-14-44)61(71)72)50-41-55-60(66(7,8)38-36-64(55,3)4)58(42-50)75-67(9,10)51-27-31-53(32-28-51)69(11)12/h13-16,18-20,22-25,27-33,39-42,56-57,70H,17,26,35-38H2,1-12H3,(H,71,72).

What are the key properties of 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid?

4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid has a molecular weight of 1008.33 g/mol, XLogP of 15.08, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-[4-[3-[4-[2-(4-fluorophenyl)ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoyl]oxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 87980999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).