3-(4-butoxyphenyl)-1H-pyrrole

C14H17NO — CID 11218177

IUPAC3-(4-butoxyphenyl)-1H-pyrrole
SMILESCCCCOc1ccc(-c2cc[nH]c2)cc1
InChIInChI=1S/C14H17NO/c1-2-3-10-16-14-6-4-12(5-7-14)13-8-9-15-11-13/h4-9,11,15H,2-3,10H2,1H3
InChIKeyBMFUKBQBNCLWGI-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.86
Rot. Bonds5

About 3-(4-butoxyphenyl)-1H-pyrrole

3-(4-butoxyphenyl)-1H-pyrrole (PubChem CID 11218177) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-1H-pyrrole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-1H-pyrrole
PubChem CID11218177
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-(4-butoxyphenyl)-1H-pyrrole
SMILESCCCCOc1ccc(-c2cc[nH]c2)cc1
InChIInChI=1S/C14H17NO/c1-2-3-10-16-14-6-4-12(5-7-14)13-8-9-15-11-13/h4-9,11,15H,2-3,10H2,1H3
InChIKeyBMFUKBQBNCLWGI-UHFFFAOYSA-N
XLogP3.86
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-pentoxy-4-phenylbenzene
CID 7021155
1,4-dipentoxybenzene
CID 18314717
1-butoxy-4-[4-(chloromethyl)phenyl]benzene
CID 71424313
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
CID 57451037
CID 57451037
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
4-(4-hexoxyphenyl)benzenethiol
CID 70387562

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-1H-pyrrole?
The IUPAC name of 3-(4-butoxyphenyl)-1H-pyrrole (CID 11218177) is 3-(4-butoxyphenyl)-1H-pyrrole.
What is the SMILES notation for 3-(4-butoxyphenyl)-1H-pyrrole?
The canonical SMILES for 3-(4-butoxyphenyl)-1H-pyrrole is CCCCOc1ccc(-c2cc[nH]c2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-1H-pyrrole?
The InChIKey is BMFUKBQBNCLWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-3-10-16-14-6-4-12(5-7-14)13-8-9-15-11-13/h4-9,11,15H,2-3,10H2,1H3.
What are the key properties of 3-(4-butoxyphenyl)-1H-pyrrole?
3-(4-butoxyphenyl)-1H-pyrrole has a molecular weight of 215.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-1H-pyrrole is sourced from PubChem (CID 11218177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).