1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate

C37H50O3 — CID 139775027

IUPAC1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate
SMILESCCCCCCCCCCc1ccc(CCc2ccc(-c3ccccc3)cc2)c(OCC(C)OC(=O)CCC)c1
InChIInChI=1S/C37H50O3/c1-4-6-7-8-9-10-11-13-17-32-23-27-35(36(28-32)39-29-30(3)40-37(38)16-5-2)26-22-31-20-24-34(25-21-31)33-18-14-12-15-19-33/h12,14-15,18-21,23-25,27-28,30H,4-11,13,16-17,22,26,29H2,1-3H3
InChIKeyJTQDNBUEAGISIZ-UHFFFAOYSA-N
MW542.80 g/mol
LogP9.93
Rot. Bonds19

About 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate

1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate (PubChem CID 139775027) has the molecular formula C37H50O3 and a molecular weight of 542.80 g/mol. Its IUPAC name is 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate.

Molecular Properties

Compound Name1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate
PubChem CID139775027
Molecular FormulaC37H50O3
Molecular Weight542.80 g/mol
Exact Mass542.38
IUPAC Name1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate
SMILESCCCCCCCCCCc1ccc(CCc2ccc(-c3ccccc3)cc2)c(OCC(C)OC(=O)CCC)c1
InChIInChI=1S/C37H50O3/c1-4-6-7-8-9-10-11-13-17-32-23-27-35(36(28-32)39-29-30(3)40-37(38)16-5-2)26-22-31-20-24-34(25-21-31)33-18-14-12-15-19-33/h12,14-15,18-21,23-25,27-28,30H,4-11,13,16-17,22,26,29H2,1-3H3
InChIKeyJTQDNBUEAGISIZ-UHFFFAOYSA-N
XLogP9.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 59.93
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-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate
CID 19742468
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
1-[4-(5-heptylpyrimidin-2-yl)phenyl]propan-2-yl butanoate
CID 54452009
1-[4-(4-pentylphenyl)phenoxy]propan-2-yl 3-methylpentanoate
CID 19823075
1-pentadecyl-4-phenylbenzene
CID 57166115
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
[(2S)-1-(2-phenylethoxy)propan-2-yl] butanoate
CID 102004019
3-(2-ethyl-5-tetradecylphenoxy)-2-phenylmethoxypropan-1-ol
CID 14819682
1-[6-(4-nonylphenyl)pyridazin-3-yl]oxypropan-2-yl propanoate
CID 19823005
1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
CID 19823077
(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate
CID 22913201

Frequently Asked Questions

What is the IUPAC name of 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate?
The IUPAC name of 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate (CID 139775027) is 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate.
What is the SMILES notation for 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate?
The canonical SMILES for 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate is CCCCCCCCCCc1ccc(CCc2ccc(-c3ccccc3)cc2)c(OCC(C)OC(=O)CCC)c1.
What is the InChIKey of 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate?
The InChIKey is JTQDNBUEAGISIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O3/c1-4-6-7-8-9-10-11-13-17-32-23-27-35(36(28-32)39-29-30(3)40-37(38)16-5-2)26-22-31-20-24-34(25-21-31)33-18-14-12-15-19-33/h12,14-15,18-21,23-25,27-28,30H,4-11,13,16-17,22,26,29H2,1-3H3.
What are the key properties of 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate?
1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate has a molecular weight of 542.80 g/mol, XLogP of 9.93, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-decyl-2-[2-(4-phenylphenyl)ethyl]phenoxy]propan-2-yl butanoate is sourced from PubChem (CID 139775027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).