[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H18ClNO4 — CID 2660069

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)c2ccc(Cl)cc2)c(C)c1[C@@H](C)O
InChIInChI=1S/C17H18ClNO4/c1-9-15(11(3)20)10(2)19-16(9)17(22)23-8-14(21)12-4-6-13(18)7-5-12/h4-7,11,19-20H,8H2,1-3H3/t11-/m1/s1
InChIKeyDDEHDTDDKLQXNX-LLVKDONJSA-N
MW335.79 g/mol
LogP3.38
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2660069) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2660069
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCC(=O)c2ccc(Cl)cc2)c(C)c1[C@@H](C)O
InChIInChI=1S/C17H18ClNO4/c1-9-15(11(3)20)10(2)19-16(9)17(22)23-8-14(21)12-4-6-13(18)7-5-12/h4-7,11,19-20H,8H2,1-3H3/t11-/m1/s1
InChIKeyDDEHDTDDKLQXNX-LLVKDONJSA-N
XLogP3.38
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560410
[2-(4-butylphenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560875
[2-(4-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661157
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661231
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9115744
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914752
(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571096
[2-(3-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660197
(2,6-dichlorophenyl)methyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571097
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661913
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660121
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660120

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2660069) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCC(=O)c2ccc(Cl)cc2)c(C)c1[C@@H](C)O.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DDEHDTDDKLQXNX-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-9-15(11(3)20)10(2)19-16(9)17(22)23-8-14(21)12-4-6-13(18)7-5-12/h4-7,11,19-20H,8H2,1-3H3/t11-/m1/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2660069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).