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

C27H31N3O2 — CID 23498873

IUPAC4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCn3cncn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C27H31N3O2/c1-26(2)12-13-27(3,4)24-16-22(11-14-30-18-28-17-29-30)21(15-23(24)26)10-7-19-5-8-20(9-6-19)25(31)32/h5-10,15-18H,11-14H2,1-4H3,(H,31,32)/b10-7+
InChIKeyKZAWHWKNQJIVPV-JXMROGBWSA-N
MW429.56 g/mol
LogP5.74
Rot. Bonds6

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

4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 23498873) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID23498873
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(CCn3cncn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C27H31N3O2/c1-26(2)12-13-27(3,4)24-16-22(11-14-30-18-28-17-29-30)21(15-23(24)26)10-7-19-5-8-20(9-6-19)25(31)32/h5-10,15-18H,11-14H2,1-4H3,(H,31,32)/b10-7+
InChIKeyKZAWHWKNQJIVPV-JXMROGBWSA-N
XLogP5.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.74
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-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 23498873) is 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(CCn3cncn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is KZAWHWKNQJIVPV-JXMROGBWSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-26(2)12-13-27(3,4)24-16-22(11-14-30-18-28-17-29-30)21(15-23(24)26)10-7-19-5-8-20(9-6-19)25(31)32/h5-10,15-18H,11-14H2,1-4H3,(H,31,32)/b10-7+.
What are the key properties of 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 429.56 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5,5,8,8-tetramethyl-3-[2-(1,2,4-triazol-1-yl)ethyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 23498873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).