4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

C18H21ClN2O — CID 20853015

IUPAC4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCCCC1COC(c2cccn2Cc2ccccc2Cl)=N1
InChIInChI=1S/C18H21ClN2O/c1-2-3-8-15-13-22-18(20-15)17-10-6-11-21(17)12-14-7-4-5-9-16(14)19/h4-7,9-11,15H,2-3,8,12-13H2,1H3
InChIKeySAMSKAUYSRDKLC-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.53
Rot. Bonds6

About 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole

4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 20853015) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID20853015
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCCCC1COC(c2cccn2Cc2ccccc2Cl)=N1
InChIInChI=1S/C18H21ClN2O/c1-2-3-8-15-13-22-18(20-15)17-10-6-11-21(17)12-14-7-4-5-9-16(14)19/h4-7,9-11,15H,2-3,8,12-13H2,1H3
InChIKeySAMSKAUYSRDKLC-UHFFFAOYSA-N
XLogP4.53
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole (CID 20853015) is 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is CCCCC1COC(c2cccn2Cc2ccccc2Cl)=N1.
What is the InChIKey of 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is SAMSKAUYSRDKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-2-3-8-15-13-22-18(20-15)17-10-6-11-21(17)12-14-7-4-5-9-16(14)19/h4-7,9-11,15H,2-3,8,12-13H2,1H3.
What are the key properties of 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole?
4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 316.83 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 20853015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).