methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

C22H22N2O6 — CID 168562665

IUPACmethyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2C(=O)c2ccc(OC)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C22H22N2O6/c1-29-15-9-7-14(8-10-15)20(26)16-5-3-4-6-18(16)23-19-17(22(28)30-2)13-24(11-12-25)21(19)27/h3-10,23,25H,11-13H2,1-2H3
InChIKeyBUGNRDZXLNKWLW-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.60
Rot. Bonds8

About methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562665) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562665
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2C(=O)c2ccc(OC)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C22H22N2O6/c1-29-15-9-7-14(8-10-15)20(26)16-5-3-4-6-18(16)23-19-17(22(28)30-2)13-24(11-12-25)21(19)27/h3-10,23,25H,11-13H2,1-2H3
InChIKeyBUGNRDZXLNKWLW-UHFFFAOYSA-N
XLogP1.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-[2-[(4-anilinophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565289
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564382
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
methyl 4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562620
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168562665) is methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2C(=O)c2ccc(OC)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is BUGNRDZXLNKWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-29-15-9-7-14(8-10-15)20(26)16-5-3-4-6-18(16)23-19-17(22(28)30-2)13-24(11-12-25)21(19)27/h3-10,23,25H,11-13H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).