4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

C28H33N3O2 — CID 90807346

IUPAC4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCCn3cncn3)c(C=Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H33N3O2/c1-27(2)13-14-28(3,4)25-17-23(12-9-20-7-10-21(11-8-20)26(32)33)22(16-24(25)27)6-5-15-31-19-29-18-30-31/h7-12,16-19H,5-6,13-15H2,1-4H3,(H,32,33)
InChIKeyFZMWJZFGVXOCRP-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.13
Rot. Bonds7

About 4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid

4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 90807346) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID90807346
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCCn3cncn3)c(C=Cc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H33N3O2/c1-27(2)13-14-28(3,4)25-17-23(12-9-20-7-10-21(11-8-20)26(32)33)22(16-24(25)27)6-5-15-31-19-29-18-30-31/h7-12,16-19H,5-6,13-15H2,1-4H3,(H,32,33)
InChIKeyFZMWJZFGVXOCRP-UHFFFAOYSA-N
XLogP6.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 90807346) is 4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(CCCn3cncn3)c(C=Cc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is FZMWJZFGVXOCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-27(2)13-14-28(3,4)25-17-23(12-9-20-7-10-21(11-8-20)26(32)33)22(16-24(25)27)6-5-15-31-19-29-18-30-31/h7-12,16-19H,5-6,13-15H2,1-4H3,(H,32,33).
What are the key properties of 4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 443.59 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5,5,8,8-tetramethyl-3-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 90807346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).