4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol

C14H16BrNO — CID 57066301

IUPAC4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol
SMILESOc1ccc(-c2cc(CCCCBr)c[nH]2)cc1
InChIInChI=1S/C14H16BrNO/c15-8-2-1-3-11-9-14(16-10-11)12-4-6-13(17)7-5-12/h4-7,9-10,16-17H,1-3,8H2
InChIKeyIJUGVJYJQLRBJR-UHFFFAOYSA-N
MW294.19 g/mol
LogP4.10
Rot. Bonds5

About 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol

4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol (PubChem CID 57066301) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol.

Molecular Properties

Compound Name4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol
PubChem CID57066301
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol
SMILESOc1ccc(-c2cc(CCCCBr)c[nH]2)cc1
InChIInChI=1S/C14H16BrNO/c15-8-2-1-3-11-9-14(16-10-11)12-4-6-13(17)7-5-12/h4-7,9-10,16-17H,1-3,8H2
InChIKeyIJUGVJYJQLRBJR-UHFFFAOYSA-N
XLogP4.10
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 54.10
H-Bond Donors ≤ 52
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

ethane;4-[3-[4-[4-[3-(4-hydroxyphenyl)propyl]phenyl]phenyl]propyl]phenol
CID 91387150
1,4-bis(8-bromooctyl)benzene
CID 19907449
4-[11-(4-hydroxyphenyl)undecyl]phenol
CID 23191182
5-[5-(4-hydroxyphenyl)-1H-pyrrol-2-yl]pentanenitrile
CID 57254467
4-[2-[4-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]phenyl]ethyl]phenol
CID 171715473
4-(3,5-dibutylphenyl)phenol
CID 175464122
4-[(4-bromobutylamino)methyl]phenol
CID 106844801
2-(6-bromohexyl)-1H-pyrrol-3-ol
CID 57296572
4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol
CID 135841595
bicyclo[3.1.0]hexa-1(6),2,4-triene;4-butylphenol
CID 174398804
4-[3-[4-(4-propylphenyl)phenyl]propyl]phenol
CID 59265255
lithium;4-bromobutylbenzene;hydride
CID 175042628

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol?
The IUPAC name of 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol (CID 57066301) is 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol.
What is the SMILES notation for 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol?
The canonical SMILES for 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol is Oc1ccc(-c2cc(CCCCBr)c[nH]2)cc1.
What is the InChIKey of 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol?
The InChIKey is IJUGVJYJQLRBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c15-8-2-1-3-11-9-14(16-10-11)12-4-6-13(17)7-5-12/h4-7,9-10,16-17H,1-3,8H2.
What are the key properties of 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol?
4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol has a molecular weight of 294.19 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromobutyl)-1H-pyrrol-2-yl]phenol is sourced from PubChem (CID 57066301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).