2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole

C21H21N — CID 102396448

IUPAC2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole
SMILESCc1ccc(/C=C/C(c2ccc(C)cc2)c2ccc[nH]2)cc1
InChIInChI=1S/C21H21N/c1-16-5-9-18(10-6-16)11-14-20(21-4-3-15-22-21)19-12-7-17(2)8-13-19/h3-15,20,22H,1-2H3/b14-11+
InChIKeyLJFZQRBPXGJAEJ-SDNWHVSQSA-N
MW287.41 g/mol
LogP5.48
Rot. Bonds4

About 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole

2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole (PubChem CID 102396448) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole
PubChem CID102396448
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole
SMILESCc1ccc(/C=C/C(c2ccc(C)cc2)c2ccc[nH]2)cc1
InChIInChI=1S/C21H21N/c1-16-5-9-18(10-6-16)11-14-20(21-4-3-15-22-21)19-12-7-17(2)8-13-19/h3-15,20,22H,1-2H3/b14-11+
InChIKeyLJFZQRBPXGJAEJ-SDNWHVSQSA-N
XLogP5.48
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-4-[(1Z)-1-(4-methylphenyl)penta-1,4-dien-3-yl]benzene
CID 147064601
3-(4-methylphenyl)-3-(1H-pyrrol-2-yl)propan-1-ol
CID 102106357
1-methyl-4-[(E,2R)-4-phenylbut-3-en-2-yl]benzene
CID 102584248
(2R)-4-(4-methylphenyl)but-3-en-2-ol
CID 131852428
(E,2R)-4-(4-methylphenyl)but-3-en-2-amine
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1-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]sulfanyl-4-methylbenzene
CID 135012077
3-[(E,1R)-1,3-diphenylprop-2-enyl]-6-methyl-1H-indole
CID 102428892
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
2-[[4-[1H-pyrrol-2-yl-(2,4,6-trimethylphenyl)methyl]phenyl]-(2,4,6-trimethylphenyl)methyl]-1H-pyrrole
CID 101493519
tris(dimethylamino)-[(E)-2-(4-methylphenyl)ethenyl]phosphanium chloride
CID 11726818
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CID 76600737

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole?
The IUPAC name of 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole (CID 102396448) is 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole.
What is the SMILES notation for 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole?
The canonical SMILES for 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole is Cc1ccc(/C=C/C(c2ccc(C)cc2)c2ccc[nH]2)cc1.
What is the InChIKey of 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole?
The InChIKey is LJFZQRBPXGJAEJ-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H21N/c1-16-5-9-18(10-6-16)11-14-20(21-4-3-15-22-21)19-12-7-17(2)8-13-19/h3-15,20,22H,1-2H3/b14-11+.
What are the key properties of 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole?
2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole has a molecular weight of 287.41 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,3-bis(4-methylphenyl)prop-2-enyl]-1H-pyrrole is sourced from PubChem (CID 102396448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).