4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate

C28H30O9S — CID 151563868

IUPAC4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2cc(-c3ccc(S(=O)(=O)OCCCCOC(=O)C=C)cc3)oc2c1
InChIInChI=1S/C28H30O9S/c1-3-27(29)34-16-6-5-15-33-23-12-9-22-19-25(37-26(22)20-23)21-10-13-24(14-11-21)38(31,32)36-18-8-7-17-35-28(30)4-2/h3-4,9-14,19-20H,1-2,5-8,15-18H2
InChIKeyQDACAXQUBVRROS-UHFFFAOYSA-N
MW542.61 g/mol
LogP5.20
Rot. Bonds16

About 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate

4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate (PubChem CID 151563868) has the molecular formula C28H30O9S and a molecular weight of 542.61 g/mol. Its IUPAC name is 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate
PubChem CID151563868
Molecular FormulaC28H30O9S
Molecular Weight542.61 g/mol
Exact Mass542.16
IUPAC Name4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc2cc(-c3ccc(S(=O)(=O)OCCCCOC(=O)C=C)cc3)oc2c1
InChIInChI=1S/C28H30O9S/c1-3-27(29)34-16-6-5-15-33-23-12-9-22-19-25(37-26(22)20-23)21-10-13-24(14-11-21)38(31,32)36-18-8-7-17-35-28(30)4-2/h3-4,9-14,19-20H,1-2,5-8,15-18H2
InChIKeyQDACAXQUBVRROS-UHFFFAOYSA-N
XLogP5.20
TPSA118.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid
CID 175126458
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
ethane;[(E)-8-(2-oxo-3-phenylchromen-7-yl)oxyoct-4-enyl] prop-2-enoate
CID 145263388
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
4-(6-butoxy-1-benzofuran-2-yl)benzaldehyde
CID 59595900
6-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxyhexyl prop-2-enoate
CID 155241570
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate?
The IUPAC name of 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate (CID 151563868) is 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate?
The canonical SMILES for 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc2cc(-c3ccc(S(=O)(=O)OCCCCOC(=O)C=C)cc3)oc2c1.
What is the InChIKey of 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate?
The InChIKey is QDACAXQUBVRROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O9S/c1-3-27(29)34-16-6-5-15-33-23-12-9-22-19-25(37-26(22)20-23)21-10-13-24(14-11-21)38(31,32)36-18-8-7-17-35-28(30)4-2/h3-4,9-14,19-20H,1-2,5-8,15-18H2.
What are the key properties of 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate?
4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate has a molecular weight of 542.61 g/mol, XLogP of 5.20, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-prop-2-enoyloxybutoxysulfonyl)phenyl]-1-benzofuran-6-yl]oxy]butyl prop-2-enoate is sourced from PubChem (CID 151563868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).