ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate

C26H32O2 — CID 6437076

IUPACethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H32O2/c1-7-28-24(27)20-10-8-19(9-11-20)16-18(2)21-12-13-22-23(17-21)26(5,6)15-14-25(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3/b18-16+
InChIKeyNULUAKSYPPSJCO-FBMGVBCBSA-N
MW376.54 g/mol
LogP6.77
Rot. Bonds4

About ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate

ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate (PubChem CID 6437076) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
PubChem CID6437076
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Nameethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H32O2/c1-7-28-24(27)20-10-8-19(9-11-20)16-18(2)21-12-13-22-23(17-21)26(5,6)15-14-25(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3/b18-16+
InChIKeyNULUAKSYPPSJCO-FBMGVBCBSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bexarotene
CID 82146
Butyl Benzyl Phthalate
CID 2347
Arotinoid acid
CID 5289501
Cryptotanshinone
CID 160254
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Bis(3,5,5-trimethylhexyl) phthalate
CID 34277
Tri-n-octyl trimellitate
CID 6960
Bms-181156
CID 445576
peri-Naphthalide
CID 223824
Trimethylolethyl tribenzoate
CID 20168
Dibenzyl phthalate
CID 220773

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate (CID 6437076) is ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate is CCOC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?
The InChIKey is NULUAKSYPPSJCO-FBMGVBCBSA-N. The full InChI is InChI=1S/C26H32O2/c1-7-28-24(27)20-10-8-19(9-11-20)16-18(2)21-12-13-22-23(17-21)26(5,6)15-14-25(22,3)4/h8-13,16-17H,7,14-15H2,1-6H3/b18-16+.
What are the key properties of ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate?
ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate has a molecular weight of 376.54 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 6437076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).