[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate

C48H54O6 — CID 139828645

IUPAC[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(O)C=Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C48H54O6/c1-2-3-4-5-6-7-8-9-19-26-48(50)54-43-30-31-44(47(34-43)53-37-40-24-17-12-18-25-40)45(49)32-28-41-27-29-42(51-35-38-20-13-10-14-21-38)33-46(41)52-36-39-22-15-11-16-23-39/h10-18,20-25,27-34,45,49H,2-9,19,26,35-37H2,1H3
InChIKeyWLLMJQICGGEZED-UHFFFAOYSA-N
MW726.95 g/mol
LogP12.00
Rot. Bonds23

About [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate

[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate (PubChem CID 139828645) has the molecular formula C48H54O6 and a molecular weight of 726.95 g/mol. Its IUPAC name is [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate.

Molecular Properties

Compound Name[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate
PubChem CID139828645
Molecular FormulaC48H54O6
Molecular Weight726.95 g/mol
Exact Mass726.39
IUPAC Name[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C(O)C=Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C48H54O6/c1-2-3-4-5-6-7-8-9-19-26-48(50)54-43-30-31-44(47(34-43)53-37-40-24-17-12-18-25-40)45(49)32-28-41-27-29-42(51-35-38-20-13-10-14-21-38)33-46(41)52-36-39-22-15-11-16-23-39/h10-18,20-25,27-34,45,49H,2-9,19,26,35-37H2,1H3
InChIKeyWLLMJQICGGEZED-UHFFFAOYSA-N
XLogP12.00
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 512.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate
CID 139828437
1-[2,4-bis(phenylmethoxy)phenyl]-3-(2,4-diethoxyphenyl)prop-2-en-1-ol
CID 139828116
3-[2,4-bis(phenylmethoxy)phenyl]-1-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-ol
CID 139828511
[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate
CID 139828502
1-(4-ethoxy-2-phenylmethoxyphenyl)-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 139828459
(E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol
CID 70461454
[2-[3-(2,4-dimethoxyphenyl)-1-hydroxyprop-2-enyl]-5-methoxyphenyl] dodecanoate
CID 139828632
[4-[3-(2,4-diacetyloxyphenyl)-1-hydroxyprop-2-enyl]-3-methoxyphenyl] dodecanoate
CID 139828424
[3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
CID 139826514
[3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
CID 139826410
[4-[3-(2-acetyloxy-4-hydroxyphenyl)-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] acetate
CID 139828158
[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate
CID 139828283

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate?
The IUPAC name of [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate (CID 139828645) is [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate.
What is the SMILES notation for [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate?
The canonical SMILES for [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(C(O)C=Cc2ccc(OCc3ccccc3)cc2OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate?
The InChIKey is WLLMJQICGGEZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54O6/c1-2-3-4-5-6-7-8-9-19-26-48(50)54-43-30-31-44(47(34-43)53-37-40-24-17-12-18-25-40)45(49)32-28-41-27-29-42(51-35-38-20-13-10-14-21-38)33-46(41)52-36-39-22-15-11-16-23-39/h10-18,20-25,27-34,45,49H,2-9,19,26,35-37H2,1H3.
What are the key properties of [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate?
[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate has a molecular weight of 726.95 g/mol, XLogP of 12.00, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate is sourced from PubChem (CID 139828645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).