[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate

C46H64O7 — CID 139828437

IUPAC[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C=CC(O)c2ccc(OCc3ccccc3)cc2O)c(OC(=O)CCCCCCCCCCC)c1
InChIInChI=1S/C46H64O7/c1-3-5-7-9-11-13-15-17-22-26-45(49)52-40-30-28-38(44(35-40)53-46(50)27-23-18-16-14-12-10-8-6-4-2)29-33-42(47)41-32-31-39(34-43(41)48)51-36-37-24-20-19-21-25-37/h19-21,24-25,28-35,42,47-48H,3-18,22-23,26-27,36H2,1-2H3
InChIKeyBLWPBPIHWGPIDL-UHFFFAOYSA-N
MW729.01 g/mol
LogP12.37
Rot. Bonds28

About [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate

[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate (PubChem CID 139828437) has the molecular formula C46H64O7 and a molecular weight of 729.01 g/mol. Its IUPAC name is [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate.

Molecular Properties

Compound Name[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate
PubChem CID139828437
Molecular FormulaC46H64O7
Molecular Weight729.01 g/mol
Exact Mass728.47
IUPAC Name[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1ccc(C=CC(O)c2ccc(OCc3ccccc3)cc2O)c(OC(=O)CCCCCCCCCCC)c1
InChIInChI=1S/C46H64O7/c1-3-5-7-9-11-13-15-17-22-26-45(49)52-40-30-28-38(44(35-40)53-46(50)27-23-18-16-14-12-10-8-6-4-2)29-33-42(47)41-32-31-39(34-43(41)48)51-36-37-24-20-19-21-25-37/h19-21,24-25,28-35,42,47-48H,3-18,22-23,26-27,36H2,1-2H3
InChIKeyBLWPBPIHWGPIDL-UHFFFAOYSA-N
XLogP12.37
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.01
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate
CID 139828645
2-[3-(2,4-diethoxyphenyl)-1-hydroxyprop-2-enyl]-5-phenylmethoxyphenol
CID 139828265
[3-acetyloxy-4-[3-(2-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxyprop-1-enyl]phenyl] acetate
CID 139828502
[3-dodecanoyloxy-4-[3-(4-hydroxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
CID 139826410
[3-acetyloxy-4-[3-(2,4-dihydroxyphenyl)-1-hydroxyprop-2-enyl]phenyl] dodecanoate
CID 139828283
[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
[2-[3-(2,4-dimethoxyphenyl)-1-hydroxyprop-2-enyl]-5-methoxyphenyl] dodecanoate
CID 139828632
4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]benzene-1,3-diol
CID 139828428
[4-[3-(2-acetyloxy-4-hydroxyphenyl)-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] acetate
CID 139828158
(E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol
CID 70461454
1-[2,4-bis(phenylmethoxy)phenyl]-3-(2,4-diethoxyphenyl)prop-2-en-1-ol
CID 139828116

Frequently Asked Questions

What is the IUPAC name of [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate?
The IUPAC name of [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate (CID 139828437) is [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate.
What is the SMILES notation for [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate?
The canonical SMILES for [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(C=CC(O)c2ccc(OCc3ccccc3)cc2O)c(OC(=O)CCCCCCCCCCC)c1.
What is the InChIKey of [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate?
The InChIKey is BLWPBPIHWGPIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O7/c1-3-5-7-9-11-13-15-17-22-26-45(49)52-40-30-28-38(44(35-40)53-46(50)27-23-18-16-14-12-10-8-6-4-2)29-33-42(47)41-32-31-39(34-43(41)48)51-36-37-24-20-19-21-25-37/h19-21,24-25,28-35,42,47-48H,3-18,22-23,26-27,36H2,1-2H3.
What are the key properties of [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate?
[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate has a molecular weight of 729.01 g/mol, XLogP of 12.37, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate is sourced from PubChem (CID 139828437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).