methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate

C22H24O6 — CID 91216222

IUPACmethyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
SMILESCOCOc1ccc(C=CC=Cc2ccc(C(=O)OC)cc2)cc1OCOC
InChIInChI=1S/C22H24O6/c1-24-15-27-20-13-10-18(14-21(20)28-16-25-2)7-5-4-6-17-8-11-19(12-9-17)22(23)26-3/h4-14H,15-16H2,1-3H3
InChIKeyGPSOXEWYLRJUCH-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.17
Rot. Bonds10

About methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate

methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate (PubChem CID 91216222) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
PubChem CID91216222
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Namemethyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate
SMILESCOCOc1ccc(C=CC=Cc2ccc(C(=O)OC)cc2)cc1OCOC
InChIInChI=1S/C22H24O6/c1-24-15-27-20-13-10-18(14-21(20)28-16-25-2)7-5-4-6-17-8-11-19(12-9-17)22(23)26-3/h4-14H,15-16H2,1-3H3
InChIKeyGPSOXEWYLRJUCH-UHFFFAOYSA-N
XLogP4.17
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-2-[3,4-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoate
CID 68981232
1,2-bis(methoxymethoxy)-4-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]benzene
CID 87641751
3,4-bis[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoic acid
CID 142209148
2-[4-[2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]phenyl]acetamide
CID 90856781
1-methoxy-2-(methoxymethoxy)-4-[(E)-2-[4-[(E)-2-[4-methoxy-3-(methoxymethoxy)phenyl]ethenyl]phenyl]ethenyl]benzene
CID 11730255
1,2-bis(methoxymethoxy)-4-[(E)-prop-1-enyl]benzene
CID 58923294
[(2E)-3,7-dimethylocta-2,7-dienyl] 4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzoate
CID 57430933
methyl 4-[(1Z,3Z)-4-chlorobuta-1,3-dienyl]benzoate
CID 177400447
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
4-[(E)-2-[3,4-bis(methoxymethoxy)phenyl]ethenyl]benzenesulfonamide
CID 68976551
5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid
CID 54184584

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate?
The IUPAC name of methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate (CID 91216222) is methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate.
What is the SMILES notation for methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate?
The canonical SMILES for methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate is COCOc1ccc(C=CC=Cc2ccc(C(=O)OC)cc2)cc1OCOC.
What is the InChIKey of methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate?
The InChIKey is GPSOXEWYLRJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-24-15-27-20-13-10-18(14-21(20)28-16-25-2)7-5-4-6-17-8-11-19(12-9-17)22(23)26-3/h4-14H,15-16H2,1-3H3.
What are the key properties of methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate?
methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate has a molecular weight of 384.43 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3,4-bis(methoxymethoxy)phenyl]buta-1,3-dienyl]benzoate is sourced from PubChem (CID 91216222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).