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

C35H43NO4 — CID 69292583

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

4-[(E)-3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 69292583) has the molecular formula C35H43NO4 and a molecular weight of 541.73 g/mol. Its IUPAC name is 4-[(E)-3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
• PubChem CID: 69292583
• Molecular Formula: C35H43NO4
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.32
• IUPAC Name: 4-[(E)-3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
• SMILES: CN(C)c1ccc(C(C)(C)Oc2cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C35H43NO4/c1-33(2)19-20-34(3,4)31-28(33)21-25(29(37)18-11-23-9-12-24(13-10-23)32(38)39)22-30(31)40-35(5,6)26-14-16-27(17-15-26)36(7)8/h9-18,21-22,29,37H,19-20H2,1-8H3,(H,38,39)/b18-11+
• InChIKey: AKODTTANKOGRGG-WOJGMQOQSA-N
• XLogP: 7.86
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 69292583) is 4-[(E)-3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

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

The canonical SMILES for 4-[(E)-3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is CN(C)c1ccc(C(C)(C)Oc2cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1.

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

The InChIKey is AKODTTANKOGRGG-WOJGMQOQSA-N. The full InChI is InChI=1S/C35H43NO4/c1-33(2)19-20-34(3,4)31-28(33)21-25(29(37)18-11-23-9-12-24(13-10-23)32(38)39)22-30(31)40-35(5,6)26-14-16-27(17-15-26)36(7)8/h9-18,21-22,29,37H,19-20H2,1-8H3,(H,38,39)/b18-11+.

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

4-[(E)-3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 541.73 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[4-[2-[4-(dimethylamino)phenyl]propan-2-yloxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 69292583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).