[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C38H34O10S — CID 59816708

IUPAC[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)/C=C/c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H34O10S/c1-3-36(39)46-27-5-4-26-45-31-14-8-29(9-15-31)11-25-38(41)48-33-18-22-35(23-19-33)49(42,43)34-20-16-32(17-21-34)47-37(40)24-10-28-6-12-30(44-2)13-7-28/h3,6-25H,1,4-5,26-27H2,2H3/b24-10+,25-11+
InChIKeyYLIPMIVKOHRHCB-JTZQCBLNSA-N
MW682.75 g/mol
LogP6.65
Rot. Bonds16

About [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 59816708) has the molecular formula C38H34O10S and a molecular weight of 682.75 g/mol. Its IUPAC name is [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID59816708
Molecular FormulaC38H34O10S
Molecular Weight682.75 g/mol
Exact Mass682.19
IUPAC Name[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)/C=C/c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H34O10S/c1-3-36(39)46-27-5-4-26-45-31-14-8-29(9-15-31)11-25-38(41)48-33-18-22-35(23-19-33)49(42,43)34-20-16-32(17-21-34)47-37(40)24-10-28-6-12-30(44-2)13-7-28/h3,6-25H,1,4-5,26-27H2,2H3/b24-10+,25-11+
InChIKeyYLIPMIVKOHRHCB-JTZQCBLNSA-N
XLogP6.65
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
6-[4-[(E)-3-(4-methoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100959401
6-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]sulfonylhexyl prop-2-enoate
CID 54239095
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethoxy)phenoxy]prop-1-enyl]phenoxy]butyl 2-(hydroxymethyl)prop-2-enoate
CID 147423607
6-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenoxy]hexyl 2-methylbutanoate
CID 153465431
undec-10-enyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 100917126
butyl (E)-3-(4-methoxyphenyl)prop-2-enoate;butyl prop-2-enoate;1-chloro-4-methoxybenzene;methane
CID 159862515
(E)-3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 11568339

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 59816708) is [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)/C=C/c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YLIPMIVKOHRHCB-JTZQCBLNSA-N. The full InChI is InChI=1S/C38H34O10S/c1-3-36(39)46-27-5-4-26-45-31-14-8-29(9-15-31)11-25-38(41)48-33-18-22-35(23-19-33)49(42,43)34-20-16-32(17-21-34)47-37(40)24-10-28-6-12-30(44-2)13-7-28/h3,6-25H,1,4-5,26-27H2,2H3/b24-10+,25-11+.
What are the key properties of [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 682.75 g/mol, XLogP of 6.65, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl]sulfonylphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 59816708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).