ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H22N2O5 — CID 3245334

IUPACethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C19H22N2O5/c1-5-25-18(23)13-7-9-14(10-8-13)21-17(22)15-11(3)16(20-12(15)4)19(24)26-6-2/h7-10,20H,5-6H2,1-4H3,(H,21,22)
InChIKeyMGZKOQQEWZCQOA-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.24
Rot. Bonds6

About ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 3245334) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID3245334
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Nameethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C19H22N2O5/c1-5-25-18(23)13-7-9-14(10-8-13)21-17(22)15-11(3)16(20-12(15)4)19(24)26-6-2/h7-10,20H,5-6H2,1-4H3,(H,21,22)
InChIKeyMGZKOQQEWZCQOA-UHFFFAOYSA-N
XLogP3.24
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 3245334) is ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1ccc(NC(=O)c2c(C)[nH]c(C(=O)OCC)c2C)cc1.
What is the InChIKey of ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is MGZKOQQEWZCQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-5-25-18(23)13-7-9-14(10-8-13)21-17(22)15-11(3)16(20-12(15)4)19(24)26-6-2/h7-10,20H,5-6H2,1-4H3,(H,21,22).
What are the key properties of ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3245334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).