[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

C22H27NO4 — CID 7706675

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)CCCC3)c1C
InChIInChI=1S/C22H27NO4/c1-15-12-20(16(2)23(15)10-11-26-3)21(24)14-27-22(25)19-9-8-17-6-4-5-7-18(17)13-19/h8-9,12-13H,4-7,10-11,14H2,1-3H3
InChIKeyYZNYZBAIOGEFBA-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.67
Rot. Bonds7

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 7706675) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID7706675
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)CCCC3)c1C
InChIInChI=1S/C22H27NO4/c1-15-12-20(16(2)23(15)10-11-26-3)21(24)14-27-22(25)19-9-8-17-6-4-5-7-18(17)13-19/h8-9,12-13H,4-7,10-11,14H2,1-3H3
InChIKeyYZNYZBAIOGEFBA-UHFFFAOYSA-N
XLogP3.67
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615786
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2659419
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010328
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010274
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 4847369
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5228524
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501116
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107652
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706658
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 7706675) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is COCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)CCCC3)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is YZNYZBAIOGEFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15-12-20(16(2)23(15)10-11-26-3)21(24)14-27-22(25)19-9-8-17-6-4-5-7-18(17)13-19/h8-9,12-13H,4-7,10-11,14H2,1-3H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 7706675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).