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

C16H17ClN2O — CID 6621739

IUPAC2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole
SMILESCCC1COC(c2cccn2Cc2ccccc2Cl)=N1
InChIInChI=1S/C16H17ClN2O/c1-2-13-11-20-16(18-13)15-8-5-9-19(15)10-12-6-3-4-7-14(12)17/h3-9,13H,2,10-11H2,1H3
InChIKeyKYPNRXKJDXVYGL-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.75
Rot. Bonds4

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

2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole (PubChem CID 6621739) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole
PubChem CID6621739
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole
SMILESCCC1COC(c2cccn2Cc2ccccc2Cl)=N1
InChIInChI=1S/C16H17ClN2O/c1-2-13-11-20-16(18-13)15-8-5-9-19(15)10-12-6-3-4-7-14(12)17/h3-9,13H,2,10-11H2,1H3
InChIKeyKYPNRXKJDXVYGL-UHFFFAOYSA-N
XLogP3.75
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Carbinoxamine
CID 2564
(S)-Carbinoxamine
CID 170336
Viminol
CID 65697
1-[2-(4-Chloro-benzyloxy)-2-(2,4-dichloro-phenyl)-ethyl]-1H-pyrrole
CID 44331322
2-[1-(4-chlorobenzyl)-1H-pyrrol-2-yl]-4,5-dihydro-1,3-oxazole
CID 3237840
2-[1-(2-chlorobenzyl)-1H-pyrrol-2-yl]-4-isopropyl-4,5-dihydro-1,3-oxazole
CID 16194230
2-[1-(2-chlorobenzyl)-1H-pyrrol-2-yl]-4-methyl-4,5-dihydro-1,3-oxazole
CID 3236444
4-[(Ethylsulfanyl)methyl]-2-{1-[(4-methylphenyl)methyl]-1H-pyrrol-2-YL}-4,5-dihydro-1,3-oxazole
CID 3236919
2-[1-(2-chloro-4-fluorobenzyl)-1H-pyrrol-2-yl]-5-methyl-4,5-dihydro-1,3-oxazole
CID 3244434
2-[1-[(4-Fluorophenyl)methyl]pyrrol-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 6621798
2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 9550194
2-{1-[(2-Chlorophenyl)methyl]-1H-pyrrol-2-YL}-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 9551169

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole (CID 6621739) is 2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole is CCC1COC(c2cccn2Cc2ccccc2Cl)=N1.
What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole?
The InChIKey is KYPNRXKJDXVYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-2-13-11-20-16(18-13)15-8-5-9-19(15)10-12-6-3-4-7-14(12)17/h3-9,13H,2,10-11H2,1H3.
What are the key properties of 2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole?
2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole has a molecular weight of 288.78 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-4-ethyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 6621739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).