2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole

C20H20BrNO — CID 135234367

IUPAC2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole
SMILESBrCCCCOc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1
InChIInChI=1S/C20H20BrNO/c21-12-4-5-13-23-19-10-8-17(9-11-19)20-14-18(15-22-20)16-6-2-1-3-7-16/h1-3,6-11,14-15,22H,4-5,12-13H2
InChIKeyVWOFPGQFDUGFQF-UHFFFAOYSA-N
MW370.29 g/mol
LogP5.90
Rot. Bonds7

About 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole

2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole (PubChem CID 135234367) has the molecular formula C20H20BrNO and a molecular weight of 370.29 g/mol. Its IUPAC name is 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole.

Molecular Properties

Compound Name2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole
PubChem CID135234367
Molecular FormulaC20H20BrNO
Molecular Weight370.29 g/mol
Exact Mass369.07
IUPAC Name2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole
SMILESBrCCCCOc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1
InChIInChI=1S/C20H20BrNO/c21-12-4-5-13-23-19-10-8-17(9-11-19)20-14-18(15-22-20)16-6-2-1-3-7-16/h1-3,6-11,14-15,22H,4-5,12-13H2
InChIKeyVWOFPGQFDUGFQF-UHFFFAOYSA-N
XLogP5.90
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.29
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-butoxyphenyl)-1H-pyrrol-2-yl]phenyl] butyl carbonate
CID 57043230
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CID 102394345
1-pentoxy-4-phenylbenzene
CID 7021155
[4-(4-bromobutoxy)phenyl]-phenyliodanium
CID 150846349
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
4-[5-(4-phenylphenoxy)pentoxy]aniline
CID 24833731
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-[4-[6-[4-[4-(6-bromohexoxy)phenyl]phenyl]hexyl]phenyl]-3,5-bis(phenylmethoxy)benzene
CID 102386596
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole?
The IUPAC name of 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole (CID 135234367) is 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole.
What is the SMILES notation for 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole?
The canonical SMILES for 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole is BrCCCCOc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1.
What is the InChIKey of 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole?
The InChIKey is VWOFPGQFDUGFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO/c21-12-4-5-13-23-19-10-8-17(9-11-19)20-14-18(15-22-20)16-6-2-1-3-7-16/h1-3,6-11,14-15,22H,4-5,12-13H2.
What are the key properties of 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole?
2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole has a molecular weight of 370.29 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromobutoxy)phenyl]-4-phenyl-1H-pyrrole is sourced from PubChem (CID 135234367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).