[4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate

C34H38O6 — CID 87583294

IUPAC[4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate
SMILESCCOC(C)(OC)Oc1ccc(C=CC=Cc2ccc(OC(=O)C(C)(C)Cc3ccc(C=CO)cc3)cc2)cc1
InChIInChI=1S/C34H38O6/c1-6-38-34(4,37-5)40-31-21-17-27(18-22-31)10-8-7-9-26-15-19-30(20-16-26)39-32(36)33(2,3)25-29-13-11-28(12-14-29)23-24-35/h7-24,35H,6,25H2,1-5H3
InChIKeyDLOIAUCTWMTTBU-UHFFFAOYSA-N
MW542.67 g/mol
LogP7.85
Rot. Bonds13

About [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate

[4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 87583294) has the molecular formula C34H38O6 and a molecular weight of 542.67 g/mol. Its IUPAC name is [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate
PubChem CID87583294
Molecular FormulaC34H38O6
Molecular Weight542.67 g/mol
Exact Mass542.27
IUPAC Name[4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate
SMILESCCOC(C)(OC)Oc1ccc(C=CC=Cc2ccc(OC(=O)C(C)(C)Cc3ccc(C=CO)cc3)cc2)cc1
InChIInChI=1S/C34H38O6/c1-6-38-34(4,37-5)40-31-21-17-27(18-22-31)10-8-7-9-26-15-19-30(20-16-26)39-32(36)33(2,3)25-29-13-11-28(12-14-29)23-24-35/h7-24,35H,6,25H2,1-5H3
InChIKeyDLOIAUCTWMTTBU-UHFFFAOYSA-N
XLogP7.85
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol
CID 87757114
[4-(methoxymethyl)phenyl] 5-ethoxy-2,2,5-trimethylhexanoate
CID 143947797
(4-ethenylphenyl) [1-[4-(2-hydroxyethenyl)phenyl]-2-methylpropan-2-yl] carbonate
CID 67428823
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
methyl 3-(4-ethoxyphenyl)-2,2-dimethylpropanoate
CID 116927544
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
[4-[(E)-prop-1-enyl]phenyl] 2-methoxy-2-methylpropanoate
CID 6365975
(2R)-2-[4-(1-ethoxy-1-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68618449
2-[4-[2-[4-[4-[4-(1-cyclohexyloxyethoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol
CID 87583166
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
(4-formylphenyl) 2-bromo-2-methylbutanoate
CID 143162824

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate (CID 87583294) is [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate is CCOC(C)(OC)Oc1ccc(C=CC=Cc2ccc(OC(=O)C(C)(C)Cc3ccc(C=CO)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate?
The InChIKey is DLOIAUCTWMTTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O6/c1-6-38-34(4,37-5)40-31-21-17-27(18-22-31)10-8-7-9-26-15-19-30(20-16-26)39-32(36)33(2,3)25-29-13-11-28(12-14-29)23-24-35/h7-24,35H,6,25H2,1-5H3.
What are the key properties of [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate?
[4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 542.67 g/mol, XLogP of 7.85, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(1-ethoxy-1-methoxyethoxy)phenyl]buta-1,3-dienyl]phenyl] 3-[4-(2-hydroxyethenyl)phenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 87583294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).