4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid

C33H39NO3 — CID 69293497

IUPAC4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
SMILESCc1ccc(CCNc2cc(C(O)C=Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C33H39NO3/c1-22-6-8-24(9-7-22)16-19-34-28-21-26(20-27-30(28)33(4,5)18-17-32(27,2)3)29(35)15-12-23-10-13-25(14-11-23)31(36)37/h6-15,20-21,29,34-35H,16-19H2,1-5H3,(H,36,37)
InChIKeyLNZHHVFBUDWPFR-UHFFFAOYSA-N
MW497.68 g/mol
LogP7.44
Rot. Bonds8

About 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid

4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid (PubChem CID 69293497) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
PubChem CID69293497
Molecular FormulaC33H39NO3
Molecular Weight497.68 g/mol
Exact Mass497.29
IUPAC Name4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid
SMILESCc1ccc(CCNc2cc(C(O)C=Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C33H39NO3/c1-22-6-8-24(9-7-22)16-19-34-28-21-26(20-27-30(28)33(4,5)18-17-32(27,2)3)29(35)15-12-23-10-13-25(14-11-23)31(36)37/h6-15,20-21,29,34-35H,16-19H2,1-5H3,(H,36,37)
InChIKeyLNZHHVFBUDWPFR-UHFFFAOYSA-N
XLogP7.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid (CID 69293497) is 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid is Cc1ccc(CCNc2cc(C(O)C=Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?
The InChIKey is LNZHHVFBUDWPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO3/c1-22-6-8-24(9-7-22)16-19-34-28-21-26(20-27-30(28)33(4,5)18-17-32(27,2)3)29(35)15-12-23-10-13-25(14-11-23)31(36)37/h6-15,20-21,29,34-35H,16-19H2,1-5H3,(H,36,37).
What are the key properties of 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid?
4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid has a molecular weight of 497.68 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-3-[5,5,8,8-tetramethyl-4-[2-(4-methylphenyl)ethylamino]-6,7-dihydronaphthalen-2-yl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 69293497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).