ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane

C24H25ClN2O2 — CID 143040412

IUPACethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane
SMILESCCC.CCOC(=O)c1c(-c2ccc(-c3ccccc3Cl)cc2)c(C#N)cn1C
InChIInChI=1S/C21H17ClN2O2.C3H8/c1-3-26-21(25)20-19(16(12-23)13-24(20)2)15-10-8-14(9-11-15)17-6-4-5-7-18(17)22;1-3-2/h4-11,13H,3H2,1-2H3;3H2,1-2H3
InChIKeyOHUHQYPFWHYGRW-UHFFFAOYSA-N
MW408.93 g/mol
LogP6.48
Rot. Bonds4

About ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane

ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane (PubChem CID 143040412) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane.

Molecular Properties

Compound Nameethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane
PubChem CID143040412
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Nameethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane
SMILESCCC.CCOC(=O)c1c(-c2ccc(-c3ccccc3Cl)cc2)c(C#N)cn1C
InChIInChI=1S/C21H17ClN2O2.C3H8/c1-3-26-21(25)20-19(16(12-23)13-24(20)2)15-10-8-14(9-11-15)17-6-4-5-7-18(17)22;1-3-2/h4-11,13H,3H2,1-2H3;3H2,1-2H3
InChIKeyOHUHQYPFWHYGRW-UHFFFAOYSA-N
XLogP6.48
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethyl 4-cyano-3-[4-(2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 70334684
ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69022704
ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 70950123
ethyl 4-cyano-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylate
CID 69020185
ethyl 4-cyano-3-[4-(1H-indol-4-yl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69023196
ethyl 4-cyano-3-[4-(1H-indol-7-yl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69020213
ethyl 4-cyano-3-(4-cyclopentylphenyl)-1-methylpyrrole-2-carboxylate
CID 69020979
ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69055679
4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334414
3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 70334800
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane?
The IUPAC name of ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane (CID 143040412) is ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane.
What is the SMILES notation for ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane?
The canonical SMILES for ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane is CCC.CCOC(=O)c1c(-c2ccc(-c3ccccc3Cl)cc2)c(C#N)cn1C.
What is the InChIKey of ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane?
The InChIKey is OHUHQYPFWHYGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2.C3H8/c1-3-26-21(25)20-19(16(12-23)13-24(20)2)15-10-8-14(9-11-15)17-6-4-5-7-18(17)22;1-3-2/h4-11,13H,3H2,1-2H3;3H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane?
ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane has a molecular weight of 408.93 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane is sourced from PubChem (CID 143040412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).