[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate

C30H34O4 — CID 139788473

IUPAC[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate
SMILESCCCCCC[C@H](C)OC(=O)CC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H34O4/c1-3-4-5-7-10-23(2)34-30(32)21-29(31)27-15-13-25(14-16-27)26-17-19-28(20-18-26)33-22-24-11-8-6-9-12-24/h6,8-9,11-20,23H,3-5,7,10,21-22H2,1-2H3/t23-/m0/s1
InChIKeyIVEBLYOUGIMXCE-QHCPKHFHSA-N
MW458.60 g/mol
LogP7.41
Rot. Bonds13

About [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate

[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate (PubChem CID 139788473) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate
PubChem CID139788473
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate
SMILESCCCCCC[C@H](C)OC(=O)CC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C30H34O4/c1-3-4-5-7-10-23(2)34-30(32)21-29(31)27-15-13-25(14-16-27)26-17-19-28(20-18-26)33-22-24-11-8-6-9-12-24/h6,8-9,11-20,23H,3-5,7,10,21-22H2,1-2H3/t23-/m0/s1
InChIKeyIVEBLYOUGIMXCE-QHCPKHFHSA-N
XLogP7.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
CID 20641236
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
1-hydroxyheptyl 4-phenylmethoxybenzoate
CID 141216856
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
[4-(4-phenylmethoxyphenyl)phenyl] nonanoate
CID 101126804
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
CID 139665002
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
1-(4-phenylmethoxyphenyl)ethyl pentacosanoate
CID 23032602
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758

Frequently Asked Questions

What is the IUPAC name of [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate?
The IUPAC name of [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate (CID 139788473) is [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate.
What is the SMILES notation for [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate?
The canonical SMILES for [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate is CCCCCC[C@H](C)OC(=O)CC(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate?
The InChIKey is IVEBLYOUGIMXCE-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34O4/c1-3-4-5-7-10-23(2)34-30(32)21-29(31)27-15-13-25(14-16-27)26-17-19-28(20-18-26)33-22-24-11-8-6-9-12-24/h6,8-9,11-20,23H,3-5,7,10,21-22H2,1-2H3/t23-/m0/s1.
What are the key properties of [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate?
[(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate has a molecular weight of 458.60 g/mol, XLogP of 7.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-octan-2-yl] 3-oxo-3-[4-(4-phenylmethoxyphenyl)phenyl]propanoate is sourced from PubChem (CID 139788473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).