methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate

C16H16ClNO3 — CID 727631

IUPACmethyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIInChI=1S/C16H16ClNO3/c1-10-8-14(15(19)9-17)11(2)18(10)13-6-4-12(5-7-13)16(20)21-3/h4-8H,9H2,1-3H3
InChIKeyLDMHYAVGVRJERG-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.30
Rot. Bonds4

About methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 727631) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID727631
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Namemethyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1
InChIInChI=1S/C16H16ClNO3/c1-10-8-14(15(19)9-17)11(2)18(10)13-6-4-12(5-7-13)16(20)21-3/h4-8H,9H2,1-3H3
InChIKeyLDMHYAVGVRJERG-UHFFFAOYSA-N
XLogP3.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
4-(4-Ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoic acid
CID 908952
4-(8-methoxy-1,3-dimethyl-4-oxocyclohepta[c]pyrrol-2(4H)-yl)benzoic acid
CID 908963
4-[3-(Ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]benzoic acid
CID 3582066
Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 601797
methyl 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoate
CID 738399
3-{1-[4-(ethoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 1349523
3-[1-(4-methoxycarbonylphenyl)-5-(4-methylphenyl)pyrrol-2-yl]propanoic Acid
CID 2083613
3-{1-[4-(methoxycarbonyl)phenyl]-5-phenyl-1H-pyrrol-2-yl}propanoic acid
CID 2083616
[2-(1-Ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 16304931

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate (CID 727631) is methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1.
What is the InChIKey of methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is LDMHYAVGVRJERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-10-8-14(15(19)9-17)11(2)18(10)13-6-4-12(5-7-13)16(20)21-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 305.76 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 727631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).