[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol

C20H20BrNO2 — CID 45371614

IUPAC[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol
SMILESCc1cc(CO)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20BrNO2/c1-14-11-17(12-23)15(2)22(14)19-7-9-20(10-8-19)24-13-16-3-5-18(21)6-4-16/h3-11,23H,12-13H2,1-2H3
InChIKeyPVWIWEFTNQCCEI-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.93
Rot. Bonds5

About [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol

[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol (PubChem CID 45371614) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol
PubChem CID45371614
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol
SMILESCc1cc(CO)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H20BrNO2/c1-14-11-17(12-23)15(2)22(14)19-7-9-20(10-8-19)24-13-16-3-5-18(21)6-4-16/h3-11,23H,12-13H2,1-2H3
InChIKeyPVWIWEFTNQCCEI-UHFFFAOYSA-N
XLogP4.93
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol?
The IUPAC name of [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol (CID 45371614) is [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol.
What is the SMILES notation for [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol?
The canonical SMILES for [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol is Cc1cc(CO)c(C)n1-c1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol?
The InChIKey is PVWIWEFTNQCCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO2/c1-14-11-17(12-23)15(2)22(14)19-7-9-20(10-8-19)24-13-16-3-5-18(21)6-4-16/h3-11,23H,12-13H2,1-2H3.
What are the key properties of [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol?
[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol has a molecular weight of 386.29 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methanol is sourced from PubChem (CID 45371614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).