methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate

C37H49ClN2O8 — CID 20682057

IUPACmethyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(Cl)cc1NC(=O)C(C(=O)c1ccccc1)N1C(=O)OC(CCCC)C1=O)C(=O)OC
InChIInChI=1S/C37H49ClN2O8/c1-4-6-8-9-10-11-12-13-14-18-22-31(36(44)46-3)47-29-24-23-27(38)25-28(29)39-34(42)32(33(41)26-19-16-15-17-20-26)40-35(43)30(21-7-5-2)48-37(40)45/h15-17,19-20,23-25,30-32H,4-14,18,21-22H2,1-3H3,(H,39,42)
InChIKeyATZZCXJZNKMCKL-UHFFFAOYSA-N
MW685.26 g/mol
LogP8.30
Rot. Bonds22

About methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate

methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate (PubChem CID 20682057) has the molecular formula C37H49ClN2O8 and a molecular weight of 685.26 g/mol. Its IUPAC name is methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate
PubChem CID20682057
Molecular FormulaC37H49ClN2O8
Molecular Weight685.26 g/mol
Exact Mass684.32
IUPAC Namemethyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1ccc(Cl)cc1NC(=O)C(C(=O)c1ccccc1)N1C(=O)OC(CCCC)C1=O)C(=O)OC
InChIInChI=1S/C37H49ClN2O8/c1-4-6-8-9-10-11-12-13-14-18-22-31(36(44)46-3)47-29-24-23-27(38)25-28(29)39-34(42)32(33(41)26-19-16-15-17-20-26)40-35(43)30(21-7-5-2)48-37(40)45/h15-17,19-20,23-25,30-32H,4-14,18,21-22H2,1-3H3,(H,39,42)
InChIKeyATZZCXJZNKMCKL-UHFFFAOYSA-N
XLogP8.30
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.26
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate?
The IUPAC name of methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate (CID 20682057) is methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate.
What is the SMILES notation for methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate?
The canonical SMILES for methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate is CCCCCCCCCCCCC(Oc1ccc(Cl)cc1NC(=O)C(C(=O)c1ccccc1)N1C(=O)OC(CCCC)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate?
The InChIKey is ATZZCXJZNKMCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49ClN2O8/c1-4-6-8-9-10-11-12-13-14-18-22-31(36(44)46-3)47-29-24-23-27(38)25-28(29)39-34(42)32(33(41)26-19-16-15-17-20-26)40-35(43)30(21-7-5-2)48-37(40)45/h15-17,19-20,23-25,30-32H,4-14,18,21-22H2,1-3H3,(H,39,42).
What are the key properties of methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate?
methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate has a molecular weight of 685.26 g/mol, XLogP of 8.30, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(5-butyl-2,4-dioxo-1,3-oxazolidin-3-yl)-3-oxo-3-phenylpropanoyl]amino]-4-chlorophenoxy]tetradecanoate is sourced from PubChem (CID 20682057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).