[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate

C22H29NO5 — CID 55316914

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)CCOc2ccc(C)cc2)c1C
InChIInChI=1S/C22H29NO5/c1-16-6-8-19(9-7-16)27-13-10-22(25)28-15-21(24)20-14-17(2)23(18(20)3)11-5-12-26-4/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeyXSFPJZRCXYQYRT-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.64
Rot. Bonds11

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (PubChem CID 55316914) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
PubChem CID55316914
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)CCOc2ccc(C)cc2)c1C
InChIInChI=1S/C22H29NO5/c1-16-6-8-19(9-7-16)27-13-10-22(25)28-15-21(24)20-14-17(2)23(18(20)3)11-5-12-26-4/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeyXSFPJZRCXYQYRT-UHFFFAOYSA-N
XLogP3.64
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.64
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-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 55306547
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 55316487
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55317498
4-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503388
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140490
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795775
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-benzamidobutanoate
CID 46819802
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804495
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55311429
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 27791419
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907883

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate (CID 55316914) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate is COCCCn1c(C)cc(C(=O)COC(=O)CCOc2ccc(C)cc2)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The InChIKey is XSFPJZRCXYQYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-16-6-8-19(9-7-16)27-13-10-22(25)28-15-21(24)20-14-17(2)23(18(20)3)11-5-12-26-4/h6-9,14H,5,10-13,15H2,1-4H3.
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate has a molecular weight of 387.48 g/mol, XLogP of 3.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 55316914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).