methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate

C22H21NO2 — CID 154722203

IUPACmethyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate
SMILESC=Cc1ccccc1C1/C(=C\c2ccccc2)C(C(=O)OC)=CN1C
InChIInChI=1S/C22H21NO2/c1-4-17-12-8-9-13-18(17)21-19(14-16-10-6-5-7-11-16)20(15-23(21)2)22(24)25-3/h4-15,21H,1H2,2-3H3/b19-14-
InChIKeyXSAAQWSGFZBXAG-RGEXLXHISA-N
MW331.42 g/mol
LogP4.46
Rot. Bonds4

About methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate

methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate (PubChem CID 154722203) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate
PubChem CID154722203
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Namemethyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate
SMILESC=Cc1ccccc1C1/C(=C\c2ccccc2)C(C(=O)OC)=CN1C
InChIInChI=1S/C22H21NO2/c1-4-17-12-8-9-13-18(17)21-19(14-16-10-6-5-7-11-16)20(15-23(21)2)22(24)25-3/h4-15,21H,1H2,2-3H3/b19-14-
InChIKeyXSAAQWSGFZBXAG-RGEXLXHISA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10620479
methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
ethyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508596
methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 71508479
methyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508520
ethyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508523
methyl 1-benzyl-4-naphthalen-1-yl-4H-pyridine-3-carboxylate
CID 71508599
Dimethyl 5-fluoro-1-methyl-2,2-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate
CID 11257185
methyl 1-benzyl-2-ethyl-4-phenyl-2H-pyridine-5-carboxylate
CID 53231737
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
Dimethyl 1-benzyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3967877
methyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15271867

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate?
The IUPAC name of methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate (CID 154722203) is methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate?
The canonical SMILES for methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate is C=Cc1ccccc1C1/C(=C\c2ccccc2)C(C(=O)OC)=CN1C.
What is the InChIKey of methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate?
The InChIKey is XSAAQWSGFZBXAG-RGEXLXHISA-N. The full InChI is InChI=1S/C22H21NO2/c1-4-17-12-8-9-13-18(17)21-19(14-16-10-6-5-7-11-16)20(15-23(21)2)22(24)25-3/h4-15,21H,1H2,2-3H3/b19-14-.
What are the key properties of methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate?
methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-benzylidene-2-(2-ethenylphenyl)-1-methyl-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 154722203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).