benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C22H19BrN2O3 — CID 139762765

IUPACbenzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCn1c(Br)ccc1C1OC(c2ccccc2)=NC1C(=O)OCc1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-25-17(12-13-18(25)23)20-19(22(26)27-14-15-8-4-2-5-9-15)24-21(28-20)16-10-6-3-7-11-16/h2-13,19-20H,14H2,1H3
InChIKeySKXMXSQLBLZQHG-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.42
Rot. Bonds5

About benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 139762765) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID139762765
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Namebenzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCn1c(Br)ccc1C1OC(c2ccccc2)=NC1C(=O)OCc1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-25-17(12-13-18(25)23)20-19(22(26)27-14-15-8-4-2-5-9-15)24-21(28-20)16-10-6-3-7-11-16/h2-13,19-20H,14H2,1H3
InChIKeySKXMXSQLBLZQHG-UHFFFAOYSA-N
XLogP4.42
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4S,5S)-2-phenyl-5-(3-phenylmethoxypropyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11142748
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
methyl (4S,5R)-5-(5-methylfuran-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762759
benzyl 5-(2-bromo-4,5-dimethoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54210680
methyl (4S,5R)-5-(5-methylthiophen-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762865
methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 70260974
(4-methoxyphenyl)methyl (4S,5S)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 12044132
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl 5-[5-(chloromethyl)thiophen-2-yl]-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 139762809
benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate
CID 11002726
benzyl (5S)-3-methyl-2-oxo-1,3-oxazolidine-5-carboxylate
CID 14443169
benzyl 3-(1-methylpyrazol-4-yl)cyclohex-2-ene-1-carboxylate
CID 156779866

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 139762765) is benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is Cn1c(Br)ccc1C1OC(c2ccccc2)=NC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is SKXMXSQLBLZQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-25-17(12-13-18(25)23)20-19(22(26)27-14-15-8-4-2-5-9-15)24-21(28-20)16-10-6-3-7-11-16/h2-13,19-20H,14H2,1H3.
What are the key properties of benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 439.31 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(5-bromo-1-methylpyrrol-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 139762765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).