methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

C22H18Cl2N2O3 — CID 10741228

IUPACmethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2ccc(Cl)cc2Cl)c(C)c1/C=C/C(=O)Nc1ccccc1
InChIInChI=1S/C22H18Cl2N2O3/c1-13-16(10-11-19(27)25-15-6-4-3-5-7-15)21(22(28)29-2)26-20(13)17-9-8-14(23)12-18(17)24/h3-12,26H,1-2H3,(H,25,27)/b11-10+
InChIKeyBCQPMGRBMLDUIP-ZHACJKMWSA-N
MW429.30 g/mol
LogP5.74
Rot. Bonds5

About methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate

methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10741228) has the molecular formula C22H18Cl2N2O3 and a molecular weight of 429.30 g/mol. Its IUPAC name is methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID10741228
Molecular FormulaC22H18Cl2N2O3
Molecular Weight429.30 g/mol
Exact Mass428.07
IUPAC Namemethyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(-c2ccc(Cl)cc2Cl)c(C)c1/C=C/C(=O)Nc1ccccc1
InChIInChI=1S/C22H18Cl2N2O3/c1-13-16(10-11-19(27)25-15-6-4-3-5-7-15)21(22(28)29-2)26-20(13)17-9-8-14(23)12-18(17)24/h3-12,26H,1-2H3,(H,25,27)/b11-10+
InChIKeyBCQPMGRBMLDUIP-ZHACJKMWSA-N
XLogP5.74
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.30
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 10741228) is methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(-c2ccc(Cl)cc2Cl)c(C)c1/C=C/C(=O)Nc1ccccc1.
What is the InChIKey of methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is BCQPMGRBMLDUIP-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H18Cl2N2O3/c1-13-16(10-11-19(27)25-15-6-4-3-5-7-15)21(22(28)29-2)26-20(13)17-9-8-14(23)12-18(17)24/h3-12,26H,1-2H3,(H,25,27)/b11-10+.
What are the key properties of methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 429.30 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-(2,4-dichlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10741228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).