5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole

C19H18BClNO3- — CID 140707787

IUPAC5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole
SMILESCCCCc1onc(-c2ccccc2)c1[B-]1(Cl)Oc2ccccc2O1
InChIInChI=1S/C19H18BClNO3/c1-2-3-11-17-18(19(22-25-17)14-9-5-4-6-10-14)20(21)23-15-12-7-8-13-16(15)24-20/h4-10,12-13H,2-3,11H2,1H3/q-1
InChIKeyTWHZQTFDOKTRAZ-UHFFFAOYSA-N
MW354.62 g/mol
LogP4.54
Rot. Bonds5

About 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole

5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole (PubChem CID 140707787) has the molecular formula C19H18BClNO3- and a molecular weight of 354.62 g/mol. Its IUPAC name is 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole
PubChem CID140707787
Molecular FormulaC19H18BClNO3-
Molecular Weight354.62 g/mol
Exact Mass354.11
IUPAC Name5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole
SMILESCCCCc1onc(-c2ccccc2)c1[B-]1(Cl)Oc2ccccc2O1
InChIInChI=1S/C19H18BClNO3/c1-2-3-11-17-18(19(22-25-17)14-9-5-4-6-10-14)20(21)23-15-12-7-8-13-16(15)24-20/h4-10,12-13H,2-3,11H2,1H3/q-1
InChIKeyTWHZQTFDOKTRAZ-UHFFFAOYSA-N
XLogP4.54
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.62
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butyl-3-phenyl-4-thiophen-2-yl-1,2-oxazole
CID 135031963
5-butyl-4-(4-nitrophenyl)-3-phenyl-1,2-oxazole
CID 135031959
5-butyl-2-methyl-4-phenyl-1,3-oxazole
CID 58626593
4-butyl-3-phenyl-1,2-oxazole
CID 20616768
5-butyl-4-methyl-3-phenyl-1,2-oxazole;(NZ)-N-(1-phenylhept-2-ynylidene)hydroxylamine
CID 172953558
3-[3-(4-chlorophenyl)-4-phenyl-1,2-oxazol-5-yl]propan-1-amine
CID 14023457
7-butyl-2,3,6-triphenylimidazo[1,2-b][1,2,4]triazine
CID 4888810
5-butyl-2,4-diphenyl-1,3-thiazole
CID 58626562
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049
2-(3-phenyl-5-propyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 67594995
6-butyl-2-phenyl-4H-1,3-oxazine
CID 54769462
1,3-dibutyl-2-phenylbenzene
CID 15421912

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole?
The IUPAC name of 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole (CID 140707787) is 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole is CCCCc1onc(-c2ccccc2)c1[B-]1(Cl)Oc2ccccc2O1.
What is the InChIKey of 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole?
The InChIKey is TWHZQTFDOKTRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BClNO3/c1-2-3-11-17-18(19(22-25-17)14-9-5-4-6-10-14)20(21)23-15-12-7-8-13-16(15)24-20/h4-10,12-13H,2-3,11H2,1H3/q-1.
What are the key properties of 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole?
5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole has a molecular weight of 354.62 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(8-chloro-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)-3-phenyl-1,2-oxazole is sourced from PubChem (CID 140707787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).