28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C48H74O8 — CID 163069021

IUPAC28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C48H74O8/c1-53-45-33-29-41(39-43(45)49)31-35-47(51)55-37-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-38-56-48(52)36-32-42-30-34-46(54-2)44(50)40-42/h29-36,39-40,49-50H,3-28,37-38H2,1-2H3
InChIKeyBNCYSRWQCKLMQU-UHFFFAOYSA-N
MW779.11 g/mol
LogP13.07
Rot. Bonds35

About 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 163069021) has the molecular formula C48H74O8 and a molecular weight of 779.11 g/mol. Its IUPAC name is 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID163069021
Molecular FormulaC48H74O8
Molecular Weight779.11 g/mol
Exact Mass778.54
IUPAC Name28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C48H74O8/c1-53-45-33-29-41(39-43(45)49)31-35-47(51)55-37-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-38-56-48(52)36-32-42-30-34-46(54-2)44(50)40-42/h29-36,39-40,49-50H,3-28,37-38H2,1-2H3
InChIKeyBNCYSRWQCKLMQU-UHFFFAOYSA-N
XLogP13.07
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.11
LogP ≤ 513.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6440080
octadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 5320256
pentacosyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 163044714
nonadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 101186931
pentadecyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11407056
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
23-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytricosanoic acid
CID 101364189
6-(dihydroxyamino)oxyhexyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 89047761

Frequently Asked Questions

What is the IUPAC name of 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 163069021) is 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc2ccc(OC)c(O)c2)cc1O.
What is the InChIKey of 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is BNCYSRWQCKLMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74O8/c1-53-45-33-29-41(39-43(45)49)31-35-47(51)55-37-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-38-56-48(52)36-32-42-30-34-46(54-2)44(50)40-42/h29-36,39-40,49-50H,3-28,37-38H2,1-2H3.
What are the key properties of 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 779.11 g/mol, XLogP of 13.07, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163069021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).