methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate

C15H12ClNO4 — CID 87649483

IUPACmethyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cn1CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO4/c1-21-15(20)13-5-10(9-18)7-17(13)8-14(19)11-3-2-4-12(16)6-11/h2-7,9H,8H2,1H3
InChIKeyWZOPHVRJCYWEJO-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.62
Rot. Bonds5

About methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate

methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate (PubChem CID 87649483) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
PubChem CID87649483
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Namemethyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cn1CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClNO4/c1-21-15(20)13-5-10(9-18)7-17(13)8-14(19)11-3-2-4-12(16)6-11/h2-7,9H,8H2,1H3
InChIKeyWZOPHVRJCYWEJO-UHFFFAOYSA-N
XLogP2.62
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-[1-[2-(3-chlorophenyl)-2-oxoethyl]-5-methoxycarbonylpyrrol-3-yl]oxypiperidine-1-carboxylate
CID 68995602
methyl 4-(3-chlorophenyl)-1-ethylpyrrole-2-carboxylate
CID 117222878
1-[2-(3-chlorophenyl)-2-oxoethyl]-4-methylpyrazine-2,3-dione
CID 62928037
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-ethylimidazol-2-one
CID 80580912
1-(3-chlorophenyl)butane-1,3-dione
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ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423
1-[2-(3-chlorophenyl)-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 60623692
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
methyl 4-chloro-3-[[4-(3-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110424495
1-(3-chlorophenyl)-2-(5-methylindol-1-yl)ethanone
CID 63554610
dimethyl 2-[[5-methoxycarbonyl-1-(2-methoxy-2-oxoethyl)pyrrol-3-yl]methylidene]propanedioate
CID 4251456
methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyridine-2-carboxylate
CID 67367655

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate (CID 87649483) is methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate is COC(=O)c1cc(C=O)cn1CC(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate?
The InChIKey is WZOPHVRJCYWEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-21-15(20)13-5-10(9-18)7-17(13)8-14(19)11-3-2-4-12(16)6-11/h2-7,9H,8H2,1H3.
What are the key properties of methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate?
methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate has a molecular weight of 305.72 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3-chlorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate is sourced from PubChem (CID 87649483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).