(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H17Cl2NO3 — CID 7571096

IUPAC(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccc(Cl)cc2Cl)c(C)c1[C@H](C)O
InChIInChI=1S/C16H17Cl2NO3/c1-8-14(10(3)20)9(2)19-15(8)16(21)22-7-11-4-5-12(17)6-13(11)18/h4-6,10,19-20H,7H2,1-3H3/t10-/m0/s1
InChIKeySWBFRKZDEBBOHA-JTQLQIEISA-N
MW342.22 g/mol
LogP4.35
Rot. Bonds4

About (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 7571096) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID7571096
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccc(Cl)cc2Cl)c(C)c1[C@H](C)O
InChIInChI=1S/C16H17Cl2NO3/c1-8-14(10(3)20)9(2)19-15(8)16(21)22-7-11-4-5-12(17)6-13(11)18/h4-6,10,19-20H,7H2,1-3H3/t10-/m0/s1
InChIKeySWBFRKZDEBBOHA-JTQLQIEISA-N
XLogP4.35
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2,4-dichlorophenyl)methyl 4-[(1S)-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

(2,6-dichlorophenyl)methyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7571097
N-[(2,4-dichlorophenyl)methyl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 7927989
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660069
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914752
[2-(3-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660197
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660120
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660121
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661231
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663347
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8898861
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2661913
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7914749

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 7571096) is (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCc2ccc(Cl)cc2Cl)c(C)c1[C@H](C)O.
What is the InChIKey of (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is SWBFRKZDEBBOHA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c1-8-14(10(3)20)9(2)19-15(8)16(21)22-7-11-4-5-12(17)6-13(11)18/h4-6,10,19-20H,7H2,1-3H3/t10-/m0/s1.
What are the key properties of (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 342.22 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 7571096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).