ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate

C21H20ClNO3 — CID 14739378

IUPACethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2Cl)cc1-c1ccc(OC)cc1
InChIInChI=1S/C21H20ClNO3/c1-3-26-21(24)19-14-23(12-16-6-4-5-7-20(16)22)13-18(19)15-8-10-17(25-2)11-9-15/h4-11,13-14H,3,12H2,1-2H3
InChIKeyBMFFZUJALKWFKA-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.04
Rot. Bonds6

About ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate

ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate (PubChem CID 14739378) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
PubChem CID14739378
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Nameethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2Cl)cc1-c1ccc(OC)cc1
InChIInChI=1S/C21H20ClNO3/c1-3-26-21(24)19-14-23(12-16-6-4-5-7-20(16)22)13-18(19)15-8-10-17(25-2)11-9-15/h4-11,13-14H,3,12H2,1-2H3
InChIKeyBMFFZUJALKWFKA-UHFFFAOYSA-N
XLogP5.04
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]pyrrole-3-carboxylic acid
CID 14739396
ethyl 2-[(2-chlorophenyl)methyl]-5-hydroxy-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylate
CID 68812088
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
methyl 4-phenyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrole-3-carboxylate
CID 23024961
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
methyl 5-[(2-chlorophenyl)methyl]-3-oxo-2-phenylpyrazolo[4,3-c]pyridine-7-carboxylate
CID 66495613
ethyl 2-[(2-chlorophenyl)methyl]-6-methyl-3-oxopyridazine-4-carboxylate
CID 100785102
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
ethyl 2-(4-methoxyphenyl)-4-piperidin-1-ylbenzoate
CID 139893198
ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 92771053

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate (CID 14739378) is ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cn(Cc2ccccc2Cl)cc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate?
The InChIKey is BMFFZUJALKWFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-3-26-21(24)19-14-23(12-16-6-4-5-7-20(16)22)13-18(19)15-8-10-17(25-2)11-9-15/h4-11,13-14H,3,12H2,1-2H3.
What are the key properties of ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate?
ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 14739378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).