[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate

C23H29NO7 — CID 4636973

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OCC)c1OCC
InChIInChI=1S/C23H29NO7/c1-7-28-18-10-16(11-19(29-8-2)22(18)30-9-3)23(27)31-12-17(26)21-13(4)20(15(6)25)14(5)24-21/h10-11,24H,7-9,12H2,1-6H3
InChIKeyQTGSDJWIINLPBJ-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.07
Rot. Bonds11

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate (PubChem CID 4636973) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate
PubChem CID4636973
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OCC)c1OCC
InChIInChI=1S/C23H29NO7/c1-7-28-18-10-16(11-19(29-8-2)22(18)30-9-3)23(27)31-12-17(26)21-13(4)20(15(6)25)14(5)24-21/h10-11,24H,7-9,12H2,1-6H3
InChIKeyQTGSDJWIINLPBJ-UHFFFAOYSA-N
XLogP4.07
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2630134
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 5040133
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29180013
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814141
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 3634245
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-(cyclopropylamino)pyridine-3-carboxylate
CID 55987086
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2630035

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate (CID 4636973) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc(OCC)c1OCC.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate?
The InChIKey is QTGSDJWIINLPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7/c1-7-28-18-10-16(11-19(29-8-2)22(18)30-9-3)23(27)31-12-17(26)21-13(4)20(15(6)25)14(5)24-21/h10-11,24H,7-9,12H2,1-6H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate has a molecular weight of 431.49 g/mol, XLogP of 4.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 4636973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).