ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate

C45H54O8S2 — CID 159370649

IUPACethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate
SMILESC=CCc1cc(C(C)(C)c2ccc(OCC(C)(O)COC(=O)c3ccc(SC)cc3)c(CC=C)c2)ccc1OCCOC(=O)c1ccc(SC)cc1.CCO
InChIInChI=1S/C43H48O7S2.C2H6O/c1-8-10-32-26-34(16-22-38(32)47-24-25-48-40(44)30-12-18-36(51-6)19-13-30)42(3,4)35-17-23-39(33(27-35)11-9-2)49-28-43(5,46)29-50-41(45)31-14-20-37(52-7)21-15-31;1-2-3/h8-9,12-23,26-27,46H,1-2,10-11,24-25,28-29H2,3-7H3;3H,2H2,1H3
InChIKeyLJRUGVVQQIRKRG-UHFFFAOYSA-N
MW787.05 g/mol
LogP9.13
Rot. Bonds19

About ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate

ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate (PubChem CID 159370649) has the molecular formula C45H54O8S2 and a molecular weight of 787.05 g/mol. Its IUPAC name is ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Nameethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate
PubChem CID159370649
Molecular FormulaC45H54O8S2
Molecular Weight787.05 g/mol
Exact Mass786.33
IUPAC Nameethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate
SMILESC=CCc1cc(C(C)(C)c2ccc(OCC(C)(O)COC(=O)c3ccc(SC)cc3)c(CC=C)c2)ccc1OCCOC(=O)c1ccc(SC)cc1.CCO
InChIInChI=1S/C43H48O7S2.C2H6O/c1-8-10-32-26-34(16-22-38(32)47-24-25-48-40(44)30-12-18-36(51-6)19-13-30)42(3,4)35-17-23-39(33(27-35)11-9-2)49-28-43(5,46)29-50-41(45)31-14-20-37(52-7)21-15-31;1-2-3/h8-9,12-23,26-27,46H,1-2,10-11,24-25,28-29H2,3-7H3;3H,2H2,1H3
InChIKeyLJRUGVVQQIRKRG-UHFFFAOYSA-N
XLogP9.13
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.05
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 57762862
(E)-3-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 156783247
6-[4-[4-[4-[2-(2-Fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate
CID 155241436
6-[4-[4-[4-(2-Fluoroprop-2-enoyloxy)benzoyl]sulfanylphenyl]-2-methylphenoxy]hexyl 2-(methoxymethyl)prop-2-enoate
CID 155241556
[(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate
CID 162467731
[(2S,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate
CID 162467732
[3-Benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate
CID 166746795
4-[3-(1-Adamantyl)-4-prop-2-enoxybenzoyl]sulfanylbenzoic acid
CID 15052604
2-[4-[3-(4-Benzoyl-2-propylphenoxy)propylsulfanyl]phenyl]acetic acid
CID 17894599
4-[[3-(1-Adamantyl)-4-methoxyphenyl]methylsulfanyl]benzoic acid
CID 19068277
Ethyl 4-[3-(1-adamantyl)-4-methoxybenzoyl]sulfanylbenzoate
CID 19805159
2-Hydroxyethyl 4-[3-(1-adamantyl)-4-methoxybenzoyl]sulfanylbenzoate
CID 19805161

Frequently Asked Questions

What is the IUPAC name of ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate?
The IUPAC name of ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate (CID 159370649) is ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate.
What is the SMILES notation for ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate?
The canonical SMILES for ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate is C=CCc1cc(C(C)(C)c2ccc(OCC(C)(O)COC(=O)c3ccc(SC)cc3)c(CC=C)c2)ccc1OCCOC(=O)c1ccc(SC)cc1.CCO.
What is the InChIKey of ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate?
The InChIKey is LJRUGVVQQIRKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48O7S2.C2H6O/c1-8-10-32-26-34(16-22-38(32)47-24-25-48-40(44)30-12-18-36(51-6)19-13-30)42(3,4)35-17-23-39(33(27-35)11-9-2)49-28-43(5,46)29-50-41(45)31-14-20-37(52-7)21-15-31;1-2-3/h8-9,12-23,26-27,46H,1-2,10-11,24-25,28-29H2,3-7H3;3H,2H2,1H3.
What are the key properties of ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate?
ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate has a molecular weight of 787.05 g/mol, XLogP of 9.13, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-[4-[2-[4-[2-hydroxy-2-methyl-3-(4-methylsulfanylbenzoyl)oxypropoxy]-3-prop-2-enylphenyl]propan-2-yl]-2-prop-2-enylphenoxy]ethyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 159370649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).