[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate

C23H29NO6 — CID 8743104

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C23H29NO6/c1-7-8-11-29-18-10-9-17(12-19(18)28-6)23(27)30-16(5)22(26)21-13(2)20(15(4)25)14(3)24-21/h9-10,12,16,24H,7-8,11H2,1-6H3/t16-/m1/s1
InChIKeyKRBMFQAGFJYSBK-MRXNPFEDSA-N
MW415.49 g/mol
LogP4.45
Rot. Bonds10

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate (PubChem CID 8743104) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
PubChem CID8743104
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C23H29NO6/c1-7-8-11-29-18-10-9-17(12-19(18)28-6)23(27)30-16(5)22(26)21-13(2)20(15(4)25)14(3)24-21/h9-10,12,16,24H,7-8,11H2,1-6H3/t16-/m1/s1
InChIKeyKRBMFQAGFJYSBK-MRXNPFEDSA-N
XLogP4.45
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate
CID 17487753
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8974686
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 17395004
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619541
methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46610302
ethyl 5-[(2S)-2-(4-butoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7844831
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 8648383
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8881152

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate (CID 8743104) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate is CCCCOc1ccc(C(=O)O[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
The InChIKey is KRBMFQAGFJYSBK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29NO6/c1-7-8-11-29-18-10-9-17(12-19(18)28-6)23(27)30-16(5)22(26)21-13(2)20(15(4)25)14(3)24-21/h9-10,12,16,24H,7-8,11H2,1-6H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate has a molecular weight of 415.49 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate is sourced from PubChem (CID 8743104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).