[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

C22H29NO6 — CID 16501116

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(OC(C)C)c(OC)c2)c1C
InChIInChI=1S/C22H29NO6/c1-14(2)29-20-8-7-17(12-21(20)27-6)22(25)28-13-19(24)18-11-15(3)23(16(18)4)9-10-26-5/h7-8,11-12,14H,9-10,13H2,1-6H3
InChIKeyMVYCXPFDTJEROJ-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.59
Rot. Bonds10

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (PubChem CID 16501116) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
PubChem CID16501116
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(OC(C)C)c(OC)c2)c1C
InChIInChI=1S/C22H29NO6/c1-14(2)29-20-8-7-17(12-21(20)27-6)22(25)28-13-19(24)18-11-15(3)23(16(18)4)9-10-26-5/h7-8,11-12,14H,9-10,13H2,1-6H3
InChIKeyMVYCXPFDTJEROJ-UHFFFAOYSA-N
XLogP3.59
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 3928712
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706675
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501118
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107652
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 8011058
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558601
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyloxy-3-methoxybenzoate
CID 71913629
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 55310208

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate (CID 16501116) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is COCCn1c(C)cc(C(=O)COC(=O)c2ccc(OC(C)C)c(OC)c2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is MVYCXPFDTJEROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-14(2)29-20-8-7-17(12-21(20)27-6)22(25)28-13-19(24)18-11-15(3)23(16(18)4)9-10-26-5/h7-8,11-12,14H,9-10,13H2,1-6H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 403.48 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 16501116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).