4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene

C22H26O4S2 — CID 122188364

IUPAC4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(/C=C/CSSC/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H26O4S2/c1-23-19-11-9-17(15-21(19)25-3)7-5-13-27-28-14-6-8-18-10-12-20(24-2)22(16-18)26-4/h5-12,15-16H,13-14H2,1-4H3/b7-5+,8-6+
InChIKeyNJRBLUVIWPHVPT-KQQUZDAGSA-N
MW418.58 g/mol
LogP5.83
Rot. Bonds11

About 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene

4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene (PubChem CID 122188364) has the molecular formula C22H26O4S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene
PubChem CID122188364
Molecular FormulaC22H26O4S2
Molecular Weight418.58 g/mol
Exact Mass418.13
IUPAC Name4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene
SMILESCOc1ccc(/C=C/CSSC/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C22H26O4S2/c1-23-19-11-9-17(15-21(19)25-3)7-5-13-27-28-14-6-8-18-10-12-20(24-2)22(16-18)26-4/h5-12,15-16H,13-14H2,1-4H3/b7-5+,8-6+
InChIKeyNJRBLUVIWPHVPT-KQQUZDAGSA-N
XLogP5.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
4-[(E)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]sulfanylethenyl]-1,2-dimethoxybenzene
CID 101201572
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
4-[3-[4-(3,4-dimethoxyphenyl)but-3-enoxy]but-1-enyl]-1,2-dimethoxybenzene
CID 75041513
4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate
CID 162818086
(E)-6-(3,4-dimethoxyphenyl)-2-methylhex-5-en-2-ol
CID 98016041
4-(3,4-dimethoxyphenyl)-N-propylbut-3-en-1-amine
CID 79593408
3-(3,4-dimethoxyphenyl)prop-2-enylthiourea
CID 173413865
N-[3-(3,4-dimethoxyphenyl)prop-2-enyl]cyclopropanamine
CID 79347286
1,2-dimethoxy-4-penta-1,3-dienylbenzene
CID 141114401

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene (CID 122188364) is 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene is COc1ccc(/C=C/CSSC/C=C/c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene?
The InChIKey is NJRBLUVIWPHVPT-KQQUZDAGSA-N. The full InChI is InChI=1S/C22H26O4S2/c1-23-19-11-9-17(15-21(19)25-3)7-5-13-27-28-14-6-8-18-10-12-20(24-2)22(16-18)26-4/h5-12,15-16H,13-14H2,1-4H3/b7-5+,8-6+.
What are the key properties of 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene?
4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene has a molecular weight of 418.58 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 122188364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).