2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate

C38H34O10S — CID 67960859

IUPAC2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate
SMILESCc1cc(S(=O)(=O)c2ccc(C(=O)OCCOC(=O)/C=C/c3ccccc3)c(C)c2)ccc1C(=O)OCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C38H34O10S/c1-27-25-31(15-17-33(27)37(41)47-23-21-45-35(39)19-13-29-9-5-3-6-10-29)49(43,44)32-16-18-34(28(2)26-32)38(42)48-24-22-46-36(40)20-14-30-11-7-4-8-12-30/h3-20,25-26H,21-24H2,1-2H3/b19-13+,20-14+
InChIKeyYYWBQHCEVBEYTK-IWGRKNQJSA-N
MW682.75 g/mol
LogP5.96
Rot. Bonds14

About 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate

2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate (PubChem CID 67960859) has the molecular formula C38H34O10S and a molecular weight of 682.75 g/mol. Its IUPAC name is 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate.

Molecular Properties

Compound Name2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate
PubChem CID67960859
Molecular FormulaC38H34O10S
Molecular Weight682.75 g/mol
Exact Mass682.19
IUPAC Name2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate
SMILESCc1cc(S(=O)(=O)c2ccc(C(=O)OCCOC(=O)/C=C/c3ccccc3)c(C)c2)ccc1C(=O)OCCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C38H34O10S/c1-27-25-31(15-17-33(27)37(41)47-23-21-45-35(39)19-13-29-9-5-3-6-10-29)49(43,44)32-16-18-34(28(2)26-32)38(42)48-24-22-46-36(40)20-14-30-11-7-4-8-12-30/h3-20,25-26H,21-24H2,1-2H3/b19-13+,20-14+
InChIKeyYYWBQHCEVBEYTK-IWGRKNQJSA-N
XLogP5.96
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-(4-hydroxy-3-methylphenyl)ethyl (Z)-3-phenylprop-2-enoate
CID 165006275
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-ethenoxyethyl 3-phenylprop-2-enoate
CID 54391512
2-(4-sulfamoylphenoxy)ethyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 8568710
2-phenoxyethyl 3-(4-methylphenyl)prop-2-enoate
CID 4980924
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
triethyl-[2-(3-phenylprop-2-enoyloxy)ethyl]azanium
CID 123772067
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate?
The IUPAC name of 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate (CID 67960859) is 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate.
What is the SMILES notation for 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate?
The canonical SMILES for 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate is Cc1cc(S(=O)(=O)c2ccc(C(=O)OCCOC(=O)/C=C/c3ccccc3)c(C)c2)ccc1C(=O)OCCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate?
The InChIKey is YYWBQHCEVBEYTK-IWGRKNQJSA-N. The full InChI is InChI=1S/C38H34O10S/c1-27-25-31(15-17-33(27)37(41)47-23-21-45-35(39)19-13-29-9-5-3-6-10-29)49(43,44)32-16-18-34(28(2)26-32)38(42)48-24-22-46-36(40)20-14-30-11-7-4-8-12-30/h3-20,25-26H,21-24H2,1-2H3/b19-13+,20-14+.
What are the key properties of 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate?
2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate has a molecular weight of 682.75 g/mol, XLogP of 5.96, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-phenylprop-2-enoyl]oxyethyl 2-methyl-4-[3-methyl-4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxycarbonyl]phenyl]sulfonylbenzoate is sourced from PubChem (CID 67960859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).