ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate

C40H46O6 — CID 141184839

IUPACethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate
SMILESCCCCCCCCC(=O)c1c(CC(=O)OCC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C40H46O6/c1-3-5-6-7-8-18-25-35(41)38-34(27-37(42)43-4-2)26-36(44-28-31-19-12-9-13-20-31)39(45-29-32-21-14-10-15-22-32)40(38)46-30-33-23-16-11-17-24-33/h9-17,19-24,26H,3-8,18,25,27-30H2,1-2H3
InChIKeyYAMNEKQPPAFXPN-UHFFFAOYSA-N
MW622.80 g/mol
LogP9.46
Rot. Bonds20

About ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate

ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate (PubChem CID 141184839) has the molecular formula C40H46O6 and a molecular weight of 622.80 g/mol. Its IUPAC name is ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate
PubChem CID141184839
Molecular FormulaC40H46O6
Molecular Weight622.80 g/mol
Exact Mass622.33
IUPAC Nameethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate
SMILESCCCCCCCCC(=O)c1c(CC(=O)OCC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C40H46O6/c1-3-5-6-7-8-18-25-35(41)38-34(27-37(42)43-4-2)26-36(44-28-31-19-12-9-13-20-31)39(45-29-32-21-14-10-15-22-32)40(38)46-30-33-23-16-11-17-24-33/h9-17,19-24,26H,3-8,18,25,27-30H2,1-2H3
InChIKeyYAMNEKQPPAFXPN-UHFFFAOYSA-N
XLogP9.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
CID 141184822
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
ethyl 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetate
CID 141184311
2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
benzyl heptadecanoate
CID 522569
ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 10741488
ethyl 2-(2-decanoyl-4-hydroxyphenyl)acetate
CID 141184815
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060
ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
CID 10743452
pentyl 2-(2-butanoyl-4-phenylmethoxyphenyl)acetate
CID 141184811
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate (CID 141184839) is ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate is CCCCCCCCC(=O)c1c(CC(=O)OCC)cc(OCc2ccccc2)c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate?
The InChIKey is YAMNEKQPPAFXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O6/c1-3-5-6-7-8-18-25-35(41)38-34(27-37(42)43-4-2)26-36(44-28-31-19-12-9-13-20-31)39(45-29-32-21-14-10-15-22-32)40(38)46-30-33-23-16-11-17-24-33/h9-17,19-24,26H,3-8,18,25,27-30H2,1-2H3.
What are the key properties of ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate?
ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate has a molecular weight of 622.80 g/mol, XLogP of 9.46, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate is sourced from PubChem (CID 141184839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).