butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate

C19H18ClNO3S — CID 13105451

IUPACbutyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
SMILESCCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1
InChIInChI=1S/C19H18ClNO3S/c1-2-3-9-23-17(22)11-16-18(14-8-10-25-12-14)24-19(21-16)13-4-6-15(20)7-5-13/h4-8,10,12H,2-3,9,11H2,1H3
InChIKeyKSHWPCBEOFKQGL-UHFFFAOYSA-N
MW375.88 g/mol
LogP5.61
Rot. Bonds7

About butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate

butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate (PubChem CID 13105451) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
PubChem CID13105451
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Namebutyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate
SMILESCCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1
InChIInChI=1S/C19H18ClNO3S/c1-2-3-9-23-17(22)11-16-18(14-8-10-25-12-14)24-19(21-16)13-4-6-15(20)7-5-13/h4-8,10,12H,2-3,9,11H2,1H3
InChIKeyKSHWPCBEOFKQGL-UHFFFAOYSA-N
XLogP5.61
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.88
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
The IUPAC name of butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate (CID 13105451) is butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate.
What is the SMILES notation for butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
The canonical SMILES for butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate is CCCCOC(=O)Cc1nc(-c2ccc(Cl)cc2)oc1-c1ccsc1.
What is the InChIKey of butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
The InChIKey is KSHWPCBEOFKQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S/c1-2-3-9-23-17(22)11-16-18(14-8-10-25-12-14)24-19(21-16)13-4-6-15(20)7-5-13/h4-8,10,12H,2-3,9,11H2,1H3.
What are the key properties of butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate?
butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate has a molecular weight of 375.88 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(4-chlorophenyl)-5-thiophen-3-yl-1,3-oxazol-4-yl]acetate is sourced from PubChem (CID 13105451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).