methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate

C27H32O4S — CID 23498894

IUPACmethyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc3c(cc2/C=C/S(C)(=O)=O)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H32O4S/c1-26(2)14-15-27(3,4)24-18-22(13-16-32(6,29)30)21(17-23(24)26)12-9-19-7-10-20(11-8-19)25(28)31-5/h7-13,16-18H,14-15H2,1-6H3/b12-9+,16-13+
InChIKeyZEFDRBWDKCUISW-USJAFLQSSA-N
MW452.62 g/mol
LogP6.01
Rot. Bonds5

About methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate

methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate (PubChem CID 23498894) has the molecular formula C27H32O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
PubChem CID23498894
Molecular FormulaC27H32O4S
Molecular Weight452.62 g/mol
Exact Mass452.20
IUPAC Namemethyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc3c(cc2/C=C/S(C)(=O)=O)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C27H32O4S/c1-26(2)14-15-27(3,4)24-18-22(13-16-32(6,29)30)21(17-23(24)26)12-9-19-7-10-20(11-8-19)25(28)31-5/h7-13,16-18H,14-15H2,1-6H3/b12-9+,16-13+
InChIKeyZEFDRBWDKCUISW-USJAFLQSSA-N
XLogP6.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(3,5,5,8,8-pentamethyl-6-oxo-7H-naphthalen-2-yl)ethenyl]benzoate
CID 74058441
4-[(E)-2-[7-ethyl-5,5,6,9,9-pentamethyl-2-[(E)-2-methylsulfonylethenyl]-8H-benzo[7]annulen-3-yl]ethenyl]benzoic acid
CID 142133059
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
methyl 4-[2-[3-(hydroxymethyl)-5,5,8,8-tetramethyl-7-oxo-6H-naphthalen-2-yl]ethenyl]benzoate
CID 74058453
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
2-(diethylamino)ethyl 4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 69040550
4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 66896163
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
ethyl 4-[2-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate
CID 69136065
methyl 2-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyrimidine-5-carboxylate
CID 89445552
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate (CID 23498894) is methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2cc3c(cc2/C=C/S(C)(=O)=O)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?
The InChIKey is ZEFDRBWDKCUISW-USJAFLQSSA-N. The full InChI is InChI=1S/C27H32O4S/c1-26(2)14-15-27(3,4)24-18-22(13-16-32(6,29)30)21(17-23(24)26)12-9-19-7-10-20(11-8-19)25(28)31-5/h7-13,16-18H,14-15H2,1-6H3/b12-9+,16-13+.
What are the key properties of methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate?
methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate has a molecular weight of 452.62 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[5,5,8,8-tetramethyl-3-[(E)-2-methylsulfonylethenyl]-6,7-dihydronaphthalen-2-yl]ethenyl]benzoate is sourced from PubChem (CID 23498894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).