[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

C28H36N2O8 — CID 3578173

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C28H36N2O8/c1-4-35-26-15-21(7-8-25(26)37-18-27(32)29-9-12-34-13-10-29)28(33)38-17-24(31)23-14-19(2)30(20(23)3)16-22-6-5-11-36-22/h7-8,14-15,22H,4-6,9-13,16-18H2,1-3H3
InChIKeyJVTGAIVJLYJHAS-UHFFFAOYSA-N
MW528.60 g/mol
LogP2.96
Rot. Bonds11

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (PubChem CID 3578173) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
PubChem CID3578173
Molecular FormulaC28H36N2O8
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C28H36N2O8/c1-4-35-26-15-21(7-8-25(26)37-18-27(32)29-9-12-34-13-10-29)28(33)38-17-24(31)23-14-19(2)30(20(23)3)16-22-6-5-11-36-22/h7-8,14-15,22H,4-6,9-13,16-18H2,1-3H3
InChIKeyJVTGAIVJLYJHAS-UHFFFAOYSA-N
XLogP2.96
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
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CID 2128817
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 2549015
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2999167
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2999688
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 3880720
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CID 3932057
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-propanoylphenoxy)acetate
CID 9326342
Ethyl 1-(2-{[2-(3,4-diethoxyphenyl)ethyl]carbamoyl}ethyl)-5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 16034386
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 24981857
2-(4-Acetyl-2-methoxyphenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
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[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate (CID 3578173) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is CCOc1cc(C(=O)OCC(=O)c2cc(C)n(CC3CCCO3)c2C)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
The InChIKey is JVTGAIVJLYJHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-4-35-26-15-21(7-8-25(26)37-18-27(32)29-9-12-34-13-10-29)28(33)38-17-24(31)23-14-19(2)30(20(23)3)16-22-6-5-11-36-22/h7-8,14-15,22H,4-6,9-13,16-18H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate has a molecular weight of 528.60 g/mol, XLogP of 2.96, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate is sourced from PubChem (CID 3578173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).