2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine

C20H19BrN2O2 — CID 132661060

IUPAC2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
SMILESCOc1ccc(N2CCOC2c2ccn(-c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C20H19BrN2O2/c1-24-19-8-6-18(7-9-19)23-12-13-25-20(23)15-10-11-22(14-15)17-4-2-16(21)3-5-17/h2-11,14,20H,12-13H2,1H3
InChIKeyBMBYCFMNZJQDEF-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.78
Rot. Bonds4

About 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine

2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine (PubChem CID 132661060) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
PubChem CID132661060
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
SMILESCOc1ccc(N2CCOC2c2ccn(-c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C20H19BrN2O2/c1-24-19-8-6-18(7-9-19)23-12-13-25-20(23)15-10-11-22(14-15)17-4-2-16(21)3-5-17/h2-11,14,20H,12-13H2,1H3
InChIKeyBMBYCFMNZJQDEF-UHFFFAOYSA-N
XLogP4.78
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965648
(2R)-2-[1-(4-chlorophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine
CID 99965492
(2S)-2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99965257
(2R)-3-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965435
(2S)-3-(4-methoxyphenyl)-2-[1-(2-methylphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965476
(2R)-3-(3-methoxyphenyl)-2-[1-(3-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965416
(2S)-3-(3-methoxyphenyl)-2-[1-(3-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 99965415
(2S)-2-[1-(4-ethoxyphenyl)pyrrol-3-yl]-3-(4-methylphenyl)-1,3-oxazolidine
CID 99965262
2-[1-(4-fluorophenyl)pyrrol-3-yl]-3-(3-methoxyphenyl)-1,3-oxazolidine
CID 132651849
(2S)-3-(4-methoxyphenyl)-2-[1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]-1,3-oxazolidine
CID 99965538
(2R)-3-(4-fluorophenyl)-2-(1-phenylpyrrol-3-yl)-1,3-oxazolidine
CID 99965617
3-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)pyrrol-3-yl]-1,3-oxazolidine
CID 132651851

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine?
The IUPAC name of 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine (CID 132661060) is 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine.
What is the SMILES notation for 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine?
The canonical SMILES for 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine is COc1ccc(N2CCOC2c2ccn(-c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine?
The InChIKey is BMBYCFMNZJQDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-24-19-8-6-18(7-9-19)23-12-13-25-20(23)15-10-11-22(14-15)17-4-2-16(21)3-5-17/h2-11,14,20H,12-13H2,1H3.
What are the key properties of 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine?
2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine has a molecular weight of 399.29 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)pyrrol-3-yl]-3-(4-methoxyphenyl)-1,3-oxazolidine is sourced from PubChem (CID 132661060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).