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

C34H41NO3 — CID 69291469

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

4-[3-[4-[2-[4-(dimethylamino)phenyl]ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 69291469) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
• PubChem CID: 69291469
• Molecular Formula: C34H41NO3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.31
• IUPAC Name: 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
• SMILES: CN(C)c1ccc(CCc2cc(C(O)C=Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C34H41NO3/c1-33(2)19-20-34(3,4)31-26(15-9-24-10-16-28(17-11-24)35(5)6)21-27(22-29(31)33)30(36)18-12-23-7-13-25(14-8-23)32(37)38/h7-8,10-14,16-18,21-22,30,36H,9,15,19-20H2,1-6H3,(H,37,38)
• InChIKey: IKCHFSQKDNNNEO-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 69291469) is 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

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

The canonical SMILES for 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is CN(C)c1ccc(CCc2cc(C(O)C=Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1.

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

The InChIKey is IKCHFSQKDNNNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO3/c1-33(2)19-20-34(3,4)31-26(15-9-24-10-16-28(17-11-24)35(5)6)21-27(22-29(31)33)30(36)18-12-23-7-13-25(14-8-23)32(37)38/h7-8,10-14,16-18,21-22,30,36H,9,15,19-20H2,1-6H3,(H,37,38).

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

4-[3-[4-[2-[4-(dimethylamino)phenyl]ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 511.71 g/mol, XLogP of 7.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[4-(dimethylamino)phenyl]ethyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 69291469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).