[5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

C38H34N2O10S — CID 88902137

IUPAC[5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(SC(=O)/C(C#N)=C/c3ccc(OCCCCOC(=O)C=C)cc3)o2)cc1
InChIInChI=1S/C38H34N2O10S/c1-3-33(41)47-21-7-5-19-45-31-13-9-27(10-14-31)23-29(25-39)37(43)50-35-17-18-36(49-35)51-38(44)30(26-40)24-28-11-15-32(16-12-28)46-20-6-8-22-48-34(42)4-2/h3-4,9-18,23-24H,1-2,5-8,19-22H2/b29-23+,30-24+
InChIKeyUGNOIFDRSHNXNO-HCTXVGCHSA-N
MW710.76 g/mol
LogP6.79
Rot. Bonds20

About [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate

[5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (PubChem CID 88902137) has the molecular formula C38H34N2O10S and a molecular weight of 710.76 g/mol. Its IUPAC name is [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
PubChem CID88902137
Molecular FormulaC38H34N2O10S
Molecular Weight710.76 g/mol
Exact Mass710.19
IUPAC Name[5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(SC(=O)/C(C#N)=C/c3ccc(OCCCCOC(=O)C=C)cc3)o2)cc1
InChIInChI=1S/C38H34N2O10S/c1-3-33(41)47-21-7-5-19-45-31-13-9-27(10-14-31)23-29(25-39)37(43)50-35-17-18-36(49-35)51-38(44)30(26-40)24-28-11-15-32(16-12-28)46-20-6-8-22-48-34(42)4-2/h3-4,9-18,23-24H,1-2,5-8,19-22H2/b29-23+,30-24+
InChIKeyUGNOIFDRSHNXNO-HCTXVGCHSA-N
XLogP6.79
TPSA175.15 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.76
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444513
[5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444485
[(3S,6R)-6-[4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate
CID 170327506
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
ethyl 3-[4-[2-[4-[bis(2-prop-2-enoyloxyethyl)amino]phenyl]ethynyl]phenyl]-2-cyanoprop-2-enoate
CID 76628892
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The IUPAC name of [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (CID 88902137) is [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The canonical SMILES for [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is C=CC(=O)OCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(SC(=O)/C(C#N)=C/c3ccc(OCCCCOC(=O)C=C)cc3)o2)cc1.
What is the InChIKey of [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
The InChIKey is UGNOIFDRSHNXNO-HCTXVGCHSA-N. The full InChI is InChI=1S/C38H34N2O10S/c1-3-33(41)47-21-7-5-19-45-31-13-9-27(10-14-31)23-29(25-39)37(43)50-35-17-18-36(49-35)51-38(44)30(26-40)24-28-11-15-32(16-12-28)46-20-6-8-22-48-34(42)4-2/h3-4,9-18,23-24H,1-2,5-8,19-22H2/b29-23+,30-24+.
What are the key properties of [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate?
[5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate has a molecular weight of 710.76 g/mol, XLogP of 6.79, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylfuran-2-yl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 88902137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).