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

C29H32O2S — CID 70007262

IUPAC2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESCCc1cc(C=Cc2cc3c(cc2-c2ccsc2)C(C)(C)CCC3(C)C)ccc1C(=O)O
InChIInChI=1S/C29H32O2S/c1-6-20-15-19(8-10-23(20)27(30)31)7-9-21-16-25-26(17-24(21)22-11-14-32-18-22)29(4,5)13-12-28(25,2)3/h7-11,14-18H,6,12-13H2,1-5H3,(H,30,31)
InChIKeyNRUXCMRZICQZRR-UHFFFAOYSA-N
MW444.64 g/mol
LogP8.20
Rot. Bonds5

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

2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 70007262) has the molecular formula C29H32O2S and a molecular weight of 444.64 g/mol. Its IUPAC name is 2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
PubChem CID70007262
Molecular FormulaC29H32O2S
Molecular Weight444.64 g/mol
Exact Mass444.21
IUPAC Name2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESCCc1cc(C=Cc2cc3c(cc2-c2ccsc2)C(C)(C)CCC3(C)C)ccc1C(=O)O
InChIInChI=1S/C29H32O2S/c1-6-20-15-19(8-10-23(20)27(30)31)7-9-21-16-25-26(17-24(21)22-11-14-32-18-22)29(4,5)13-12-28(25,2)3/h7-11,14-18H,6,12-13H2,1-5H3,(H,30,31)
InChIKeyNRUXCMRZICQZRR-UHFFFAOYSA-N
XLogP8.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 58.20
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 2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (CID 70007262) is 2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is CCc1cc(C=Cc2cc3c(cc2-c2ccsc2)C(C)(C)CCC3(C)C)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is NRUXCMRZICQZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2S/c1-6-20-15-19(8-10-23(20)27(30)31)7-9-21-16-25-26(17-24(21)22-11-14-32-18-22)29(4,5)13-12-28(25,2)3/h7-11,14-18H,6,12-13H2,1-5H3,(H,30,31).
What are the key properties of 2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 444.64 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(5,5,8,8-tetramethyl-3-thiophen-3-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 70007262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).