[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate

C27H35NO5S — CID 59031506

IUPAC[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(/C=C(\C)C(=O)NC(C)C)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C27H35NO5S/c1-17(2)11-12-32-25-10-9-22(16-26(25)33-34(8,30)31)24-15-19(5)23(13-20(24)6)14-21(7)27(29)28-18(3)4/h9-11,13-16,18H,12H2,1-8H3,(H,28,29)/b21-14+
InChIKeyQCFMOYPNOCUJIX-KGENOOAVSA-N
MW485.65 g/mol
LogP5.58
Rot. Bonds9

About [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate

[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate (PubChem CID 59031506) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
PubChem CID59031506
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
SMILESCC(C)=CCOc1ccc(-c2cc(C)c(/C=C(\C)C(=O)NC(C)C)cc2C)cc1OS(C)(=O)=O
InChIInChI=1S/C27H35NO5S/c1-17(2)11-12-32-25-10-9-22(16-26(25)33-34(8,30)31)24-15-19(5)23(13-20(24)6)14-21(7)27(29)28-18(3)4/h9-11,13-16,18H,12H2,1-8H3,(H,28,29)/b21-14+
InChIKeyQCFMOYPNOCUJIX-KGENOOAVSA-N
XLogP5.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,5-dimethyl-4-[6-(3-methylbut-2-enoxy)-3-pyridinyl]phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031465
[5-[4-(hydroxymethyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 20585506
(E)-3-(2,5-dimethyl-4-phenylphenyl)-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031498
(E)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031522
[5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 58863984
(E)-3-[2,5-dimethyl-4-(1H-pyrrol-3-yl)phenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031511
[4-[2,5-dimethyl-4-[4-(4-methylpent-3-enoxy)-3-methylsulfonyloxyphenyl]phenyl]phenyl] methanesulfonate
CID 23538266
[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 23538285
[5-[4-(4-cyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 89362140
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538260
(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031214
2-(4-fluorophenyl)-3,6-dimethoxy-5-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]benzoic acid
CID 23538680

Frequently Asked Questions

What is the IUPAC name of [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The IUPAC name of [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate (CID 59031506) is [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate.
What is the SMILES notation for [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The canonical SMILES for [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate is CC(C)=CCOc1ccc(-c2cc(C)c(/C=C(\C)C(=O)NC(C)C)cc2C)cc1OS(C)(=O)=O.
What is the InChIKey of [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
The InChIKey is QCFMOYPNOCUJIX-KGENOOAVSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-17(2)11-12-32-25-10-9-22(16-26(25)33-34(8,30)31)24-15-19(5)23(13-20(24)6)14-21(7)27(29)28-18(3)4/h9-11,13-16,18H,12H2,1-8H3,(H,28,29)/b21-14+.
What are the key properties of [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate?
[5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate has a molecular weight of 485.65 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,5-dimethyl-4-[(E)-2-methyl-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate is sourced from PubChem (CID 59031506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).