methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate

C19H23NO4 — CID 139775872

IUPACmethyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)CCCCCCOc2ccccc2)c[nH]1
InChIInChI=1S/C19H23NO4/c1-23-19(22)17-13-15(14-20-17)18(21)11-7-2-3-8-12-24-16-9-5-4-6-10-16/h4-6,9-10,13-14,20H,2-3,7-8,11-12H2,1H3
InChIKeyJDGNHXWXGYVVBF-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.01
Rot. Bonds10

About methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate

methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate (PubChem CID 139775872) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate
PubChem CID139775872
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)CCCCCCOc2ccccc2)c[nH]1
InChIInChI=1S/C19H23NO4/c1-23-19(22)17-13-15(14-20-17)18(21)11-7-2-3-8-12-24-16-9-5-4-6-10-16/h4-6,9-10,13-14,20H,2-3,7-8,11-12H2,1H3
InChIKeyJDGNHXWXGYVVBF-UHFFFAOYSA-N
XLogP4.01
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-methoxycarbonyl-1H-pyrrol-3-yl)-5-oxopentanoic acid
CID 71756085
4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid
CID 71756080
1-(4-iodophenyl)-5-phenoxypentan-1-one
CID 86194293
9-phenoxynonanoic acid
CID 15887638
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
1-(4-ethylphenyl)-3-phenoxypropan-1-one
CID 62545024
phenyl 5-phenoxypentanoate
CID 54534861
4-acetyl-N-methyl-N-(2-phenoxyethyl)-1H-pyrrole-2-carboxamide
CID 24546550
N,N-dimethyl-6-phenoxyhexanamide
CID 142596913
methyl 11-(4-phenyldiazenylphenoxy)undecanoate
CID 151541407
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate (CID 139775872) is methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)CCCCCCOc2ccccc2)c[nH]1.
What is the InChIKey of methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is JDGNHXWXGYVVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-23-19(22)17-13-15(14-20-17)18(21)11-7-2-3-8-12-24-16-9-5-4-6-10-16/h4-6,9-10,13-14,20H,2-3,7-8,11-12H2,1H3.
What are the key properties of methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate?
methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7-phenoxyheptanoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 139775872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).