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

C34H40N2O4 — CID 69292658

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

4-[(E)-3-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (PubChem CID 69292658) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is 4-[(E)-3-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-3-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
• PubChem CID: 69292658
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: 4-[(E)-3-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid
• SMILES: CN(C)c1ccc(C(=O)N(C)c2cc(C(O)/C=C/c3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C34H40N2O4/c1-33(2)18-19-34(3,4)30-27(33)20-25(29(37)17-10-22-8-11-24(12-9-22)32(39)40)21-28(30)36(7)31(38)23-13-15-26(16-14-23)35(5)6/h8-17,20-21,29,37H,18-19H2,1-7H3,(H,39,40)/b17-10+
• InChIKey: VQAFLCUJHKANGX-LICLKQGHSA-N
• XLogP: 6.82
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-3-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid (CID 69292658) is 4-[(E)-3-[4-[[4-(dimethylamino)benzoyl]-methylamino]-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-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-3-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is CN(C)c1ccc(C(=O)N(C)c2cc(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-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid?

The InChIKey is VQAFLCUJHKANGX-LICLKQGHSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-33(2)18-19-34(3,4)30-27(33)20-25(29(37)17-10-22-8-11-24(12-9-22)32(39)40)21-28(30)36(7)31(38)23-13-15-26(16-14-23)35(5)6/h8-17,20-21,29,37H,18-19H2,1-7H3,(H,39,40)/b17-10+.

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

4-[(E)-3-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid has a molecular weight of 540.70 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[4-[[4-(dimethylamino)benzoyl]-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-enyl]benzoic acid is sourced from PubChem (CID 69292658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).