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

C48H54O3S2 — CID 158144470

IUPAC5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(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.CC1(C)CCC(C)(C)c2cc(Cc3cccs3)c(C=O)cc21
InChIInChI=1S/C28H30O2S.C20H24OS/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;1-19(2)7-8-20(3,4)18-12-15(13-21)14(11-17(18)19)10-16-6-5-9-22-16/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,29,30);5-6,9,11-13H,7-8,10H2,1-4H3/b12-9+;
InChIKeyFUIRLFXTSSUDMM-NBYYMMLRSA-N
MW743.09 g/mol
LogP13.06
Rot. Bonds8

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

5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (PubChem CID 158144470) has the molecular formula C48H54O3S2 and a molecular weight of 743.09 g/mol. Its IUPAC name is 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
PubChem CID158144470
Molecular FormulaC48H54O3S2
Molecular Weight743.09 g/mol
Exact Mass742.35
IUPAC Name5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(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.CC1(C)CCC(C)(C)c2cc(Cc3cccs3)c(C=O)cc21
InChIInChI=1S/C28H30O2S.C20H24OS/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;1-19(2)7-8-20(3,4)18-12-15(13-21)14(11-17(18)19)10-16-6-5-9-22-16/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,29,30);5-6,9,11-13H,7-8,10H2,1-4H3/b12-9+;
InChIKeyFUIRLFXTSSUDMM-NBYYMMLRSA-N
XLogP13.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.09
LogP ≤ 513.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid (CID 158144470) is 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;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 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;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.CC1(C)CCC(C)(C)c2cc(Cc3cccs3)c(C=O)cc21.
What is the InChIKey of 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
The InChIKey is FUIRLFXTSSUDMM-NBYYMMLRSA-N. The full InChI is InChI=1S/C28H30O2S.C20H24OS/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;1-19(2)7-8-20(3,4)18-12-15(13-21)14(11-17(18)19)10-16-6-5-9-22-16/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,29,30);5-6,9,11-13H,7-8,10H2,1-4H3/b12-9+;.
What are the key properties of 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;4-[(E)-2-[5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid?
5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;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 743.09 g/mol, XLogP of 13.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,8,8-tetramethyl-3-(thiophen-2-ylmethyl)-6,7-dihydronaphthalene-2-carbaldehyde;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 158144470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).