1-(4-phenylmethoxyphenyl)ethyl pentacosanoate

C40H64O3 — CID 23032602

IUPAC1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C40H64O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-40(41)43-36(2)38-31-33-39(34-32-38)42-35-37-28-25-24-26-29-37/h24-26,28-29,31-34,36H,3-23,27,30,35H2,1-2H3
InChIKeyHMGXXKWUXOBYPX-UHFFFAOYSA-N
MW592.95 g/mol
LogP12.86
Rot. Bonds28

About 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate

1-(4-phenylmethoxyphenyl)ethyl pentacosanoate (PubChem CID 23032602) has the molecular formula C40H64O3 and a molecular weight of 592.95 g/mol. Its IUPAC name is 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate.

Molecular Properties

Compound Name1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
PubChem CID23032602
Molecular FormulaC40H64O3
Molecular Weight592.95 g/mol
Exact Mass592.49
IUPAC Name1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C40H64O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-40(41)43-36(2)38-31-33-39(34-32-38)42-35-37-28-25-24-26-29-37/h24-26,28-29,31-34,36H,3-23,27,30,35H2,1-2H3
InChIKeyHMGXXKWUXOBYPX-UHFFFAOYSA-N
XLogP12.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.95
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylmethoxyphenyl)ethyl pentanoate
CID 67493531
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
1-[4-[2-(4-butoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139694248
benzyl 4-(1-hexanoyloxyethyl)benzoate
CID 14597166
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693656
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483
1-[4-[2-(4-hexoxyphenyl)phenyl]phenyl]ethyl tetradecanoate
CID 139693438
1-[4-[2-(4-tetradecoxyphenyl)phenyl]phenyl]ethyl dodecanoate
CID 139693837
1-[4-[2-(4-octoxyphenyl)phenyl]phenyl]ethyl nonanoate
CID 139693777

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate?
The IUPAC name of 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate (CID 23032602) is 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate.
What is the SMILES notation for 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate?
The canonical SMILES for 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate?
The InChIKey is HMGXXKWUXOBYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-30-40(41)43-36(2)38-31-33-39(34-32-38)42-35-37-28-25-24-26-29-37/h24-26,28-29,31-34,36H,3-23,27,30,35H2,1-2H3.
What are the key properties of 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate?
1-(4-phenylmethoxyphenyl)ethyl pentacosanoate has a molecular weight of 592.95 g/mol, XLogP of 12.86, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxyphenyl)ethyl pentacosanoate is sourced from PubChem (CID 23032602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).