[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

C27H36O4 — CID 118682684

IUPAC[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc([C@H](C)C(=O)OCOC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C27H36O4/c1-18(2)15-22-7-11-24(12-8-22)20(5)26(28)30-17-31-27(29)21(6)25-13-9-23(10-14-25)16-19(3)4/h7-14,18-21H,15-17H2,1-6H3/t20-,21-/m0/s1
InChIKeyALPPJQMRYAVMEY-SFTDATJTSA-N
MW424.58 g/mol
LogP6.03
Rot. Bonds10

About [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate

[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 118682684) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID118682684
Molecular FormulaC27H36O4
Molecular Weight424.58 g/mol
Exact Mass424.26
IUPAC Name[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc([C@H](C)C(=O)OCOC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C27H36O4/c1-18(2)15-22-7-11-24(12-8-22)20(5)26(28)30-17-31-27(29)21(6)25-13-9-23(10-14-25)16-19(3)4/h7-14,18-21H,15-17H2,1-6H3/t20-,21-/m0/s1
InChIKeyALPPJQMRYAVMEY-SFTDATJTSA-N
XLogP6.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.58
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
CID 15219069
(2-hydrazinyl-2-oxoethyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 70810306
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 118666387
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 169442364
Ibuprofen (sodium)
CID 45052535

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 118682684) is [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc([C@H](C)C(=O)OCOC(=O)[C@@H](C)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is ALPPJQMRYAVMEY-SFTDATJTSA-N. The full InChI is InChI=1S/C27H36O4/c1-18(2)15-22-7-11-24(12-8-22)20(5)26(28)30-17-31-27(29)21(6)25-13-9-23(10-14-25)16-19(3)4/h7-14,18-21H,15-17H2,1-6H3/t20-,21-/m0/s1.
What are the key properties of [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate?
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 424.58 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 118682684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).