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

C28H30O2S — CID 10113541

IUPAC4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(Cc3cccs3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H30O2S/c1-27(2)13-14-28(3,4)25-18-22(16-23-6-5-15-31-23)21(17-24(25)27)12-9-19-7-10-20(11-8-19)26(29)30/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,29,30)/b12-9+
InChIKeyVFVVRLKFQBNMRM-FMIVXFBMSA-N
MW430.61 g/mol
LogP7.56
Rot. Bonds5

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

4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 10113541) has the molecular formula C28H30O2S and a molecular weight of 430.61 g/mol. Its IUPAC name is 4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID10113541
Molecular FormulaC28H30O2S
Molecular Weight430.61 g/mol
Exact Mass430.20
IUPAC Name4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(Cc3cccs3)c(/C=C/c3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C28H30O2S/c1-27(2)13-14-28(3,4)25-18-22(16-23-6-5-15-31-23)21(17-24(25)27)12-9-19-7-10-20(11-8-19)26(29)30/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,29,30)/b12-9+
InChIKeyVFVVRLKFQBNMRM-FMIVXFBMSA-N
XLogP7.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 10113541) is 4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(Cc3cccs3)c(/C=C/c3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is VFVVRLKFQBNMRM-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H30O2S/c1-27(2)13-14-28(3,4)25-18-22(16-23-6-5-15-31-23)21(17-24(25)27)12-9-19-7-10-20(11-8-19)26(29)30/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,29,30)/b12-9+.
What are the key properties of 4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid has a molecular weight of 430.61 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 10113541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).