methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H19Cl2N3O5 — CID 168564382

IUPACmethyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2C(=O)Nc2c(Cl)cccc2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C21H19Cl2N3O5/c1-31-21(30)13-11-26(9-10-27)20(29)17(13)24-16-8-3-2-5-12(16)19(28)25-18-14(22)6-4-7-15(18)23/h2-8,24,27H,9-11H2,1H3,(H,25,28)
InChIKeyCJULKYOPWPMXIT-UHFFFAOYSA-N
MW464.31 g/mol
LogP2.92
Rot. Bonds7

About methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564382) has the molecular formula C21H19Cl2N3O5 and a molecular weight of 464.31 g/mol. Its IUPAC name is methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564382
Molecular FormulaC21H19Cl2N3O5
Molecular Weight464.31 g/mol
Exact Mass463.07
IUPAC Namemethyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2C(=O)Nc2c(Cl)cccc2Cl)C(=O)N(CCO)C1
InChIInChI=1S/C21H19Cl2N3O5/c1-31-21(30)13-11-26(9-10-27)20(29)17(13)24-16-8-3-2-5-12(16)19(28)25-18-14(22)6-4-7-15(18)23/h2-8,24,27H,9-11H2,1H3,(H,25,28)
InChIKeyCJULKYOPWPMXIT-UHFFFAOYSA-N
XLogP2.92
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

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-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565746
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 4-(3-chloro-2-propan-2-ylsulfanylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565573
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-[2-(4-methoxybenzoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562665
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-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561049
methyl 4-[3-chloro-2-(4-ethylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561092

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168564382) is methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2C(=O)Nc2c(Cl)cccc2Cl)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is CJULKYOPWPMXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5/c1-31-21(30)13-11-26(9-10-27)20(29)17(13)24-16-8-3-2-5-12(16)19(28)25-18-14(22)6-4-7-15(18)23/h2-8,24,27H,9-11H2,1H3,(H,25,28).
What are the key properties of methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 464.31 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2,6-dichlorophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).