(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid

C27H36O7S — CID 25164656

IUPAC(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(/OC)C(=O)O)ccc1CCCc1ccc(OS(=O)(=O)CCCC)cc1
InChIInChI=1S/C27H36O7S/c1-4-6-17-33-25-19-22(20-26(32-3)27(28)29)11-14-23(25)10-8-9-21-12-15-24(16-13-21)34-35(30,31)18-7-5-2/h11-16,19-20H,4-10,17-18H2,1-3H3,(H,28,29)/b26-20+
InChIKeyJDTMFUPMAAYCOW-LHLOQNFPSA-N
MW504.65 g/mol
LogP5.62
Rot. Bonds16

About (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid

(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid (PubChem CID 25164656) has the molecular formula C27H36O7S and a molecular weight of 504.65 g/mol. Its IUPAC name is (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid
PubChem CID25164656
Molecular FormulaC27H36O7S
Molecular Weight504.65 g/mol
Exact Mass504.22
IUPAC Name(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid
SMILESCCCCOc1cc(/C=C(/OC)C(=O)O)ccc1CCCc1ccc(OS(=O)(=O)CCCC)cc1
InChIInChI=1S/C27H36O7S/c1-4-6-17-33-25-19-22(20-26(32-3)27(28)29)11-14-23(25)10-8-9-21-12-15-24(16-13-21)34-35(30,31)18-7-5-2/h11-16,19-20H,4-10,17-18H2,1-3H3,(H,28,29)/b26-20+
InChIKeyJDTMFUPMAAYCOW-LHLOQNFPSA-N
XLogP5.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid?
The IUPAC name of (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid (CID 25164656) is (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid is CCCCOc1cc(/C=C(/OC)C(=O)O)ccc1CCCc1ccc(OS(=O)(=O)CCCC)cc1.
What is the InChIKey of (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid?
The InChIKey is JDTMFUPMAAYCOW-LHLOQNFPSA-N. The full InChI is InChI=1S/C27H36O7S/c1-4-6-17-33-25-19-22(20-26(32-3)27(28)29)11-14-23(25)10-8-9-21-12-15-24(16-13-21)34-35(30,31)18-7-5-2/h11-16,19-20H,4-10,17-18H2,1-3H3,(H,28,29)/b26-20+.
What are the key properties of (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid?
(E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 504.65 g/mol, XLogP of 5.62, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-butoxy-4-[3-(4-butylsulfonyloxyphenyl)propyl]phenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 25164656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).