4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C29H39NO2 — CID 69136748

IUPAC4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCCCNCCCc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H39NO2/c1-6-17-30-18-7-8-23-19-25-26(29(4,5)16-15-28(25,2)3)20-24(23)14-11-21-9-12-22(13-10-21)27(31)32/h9-14,19-20,30H,6-8,15-18H2,1-5H3,(H,31,32)
InChIKeyVQOXNPGHDMJQHC-UHFFFAOYSA-N
MW433.64 g/mol
LogP6.84
Rot. Bonds9

About 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 69136748) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID69136748
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCCCNCCCc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C29H39NO2/c1-6-17-30-18-7-8-23-19-25-26(29(4,5)16-15-28(25,2)3)20-24(23)14-11-21-9-12-22(13-10-21)27(31)32/h9-14,19-20,30H,6-8,15-18H2,1-5H3,(H,31,32)
InChIKeyVQOXNPGHDMJQHC-UHFFFAOYSA-N
XLogP6.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 69136748) is 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is CCCNCCCc1cc2c(cc1C=Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is VQOXNPGHDMJQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO2/c1-6-17-30-18-7-8-23-19-25-26(29(4,5)16-15-28(25,2)3)20-24(23)14-11-21-9-12-22(13-10-21)27(31)32/h9-14,19-20,30H,6-8,15-18H2,1-5H3,(H,31,32).
What are the key properties of 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 433.64 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5,5,8,8-tetramethyl-3-[3-(propylamino)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 69136748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).