[1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone

C26H20BrN3O — CID 174382486

IUPAC[1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone
SMILESCC1=CN(c2cncn2Cc2ccc(Br)cc2)C(=C=O)C1c1cccc2ccccc12
InChIInChI=1S/C26H20BrN3O/c1-18-14-30(25-13-28-17-29(25)15-19-9-11-21(27)12-10-19)24(16-31)26(18)23-8-4-6-20-5-2-3-7-22(20)23/h2-14,17,26H,15H2,1H3
InChIKeyHFRDFRYHELZSBQ-UHFFFAOYSA-N
MW470.37 g/mol
LogP6.07
Rot. Bonds4

About [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone

[1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone (PubChem CID 174382486) has the molecular formula C26H20BrN3O and a molecular weight of 470.37 g/mol. Its IUPAC name is [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone.

Molecular Properties

Compound Name[1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone
PubChem CID174382486
Molecular FormulaC26H20BrN3O
Molecular Weight470.37 g/mol
Exact Mass469.08
IUPAC Name[1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone
SMILESCC1=CN(c2cncn2Cc2ccc(Br)cc2)C(=C=O)C1c1cccc2ccccc12
InChIInChI=1S/C26H20BrN3O/c1-18-14-30(25-13-28-17-29(25)15-19-9-11-21(27)12-10-19)24(16-31)26(18)23-8-4-6-20-5-2-3-7-22(20)23/h2-14,17,26H,15H2,1H3
InChIKeyHFRDFRYHELZSBQ-UHFFFAOYSA-N
XLogP6.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone?
The IUPAC name of [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone (CID 174382486) is [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone.
What is the SMILES notation for [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone?
The canonical SMILES for [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone is CC1=CN(c2cncn2Cc2ccc(Br)cc2)C(=C=O)C1c1cccc2ccccc12.
What is the InChIKey of [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone?
The InChIKey is HFRDFRYHELZSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3O/c1-18-14-30(25-13-28-17-29(25)15-19-9-11-21(27)12-10-19)24(16-31)26(18)23-8-4-6-20-5-2-3-7-22(20)23/h2-14,17,26H,15H2,1H3.
What are the key properties of [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone?
[1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone has a molecular weight of 470.37 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]-4-methyl-3-naphthalen-1-yl-3H-pyrrol-2-ylidene]methanone is sourced from PubChem (CID 174382486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).