5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one

C25H21ClN2O3 — CID 141136376

IUPAC5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1ccc(-c2nn(CC3c4ccc(-c5ccccc5)cc43)c(=O)o2)cc1Cl
InChIInChI=1S/C25H21ClN2O3/c1-15(2)30-23-11-9-18(13-22(23)26)24-27-28(25(29)31-24)14-21-19-10-8-17(12-20(19)21)16-6-4-3-5-7-16/h3-13,15,21H,14H2,1-2H3
InChIKeyAPPJSJZUGHFIDQ-UHFFFAOYSA-N
MW432.91 g/mol
LogP5.76
Rot. Bonds6

About 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one

5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 141136376) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID141136376
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1ccc(-c2nn(CC3c4ccc(-c5ccccc5)cc43)c(=O)o2)cc1Cl
InChIInChI=1S/C25H21ClN2O3/c1-15(2)30-23-11-9-18(13-22(23)26)24-27-28(25(29)31-24)14-21-19-10-8-17(12-20(19)21)16-6-4-3-5-7-16/h3-13,15,21H,14H2,1-2H3
InChIKeyAPPJSJZUGHFIDQ-UHFFFAOYSA-N
XLogP5.76
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one (CID 141136376) is 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one is CC(C)Oc1ccc(-c2nn(CC3c4ccc(-c5ccccc5)cc43)c(=O)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is APPJSJZUGHFIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c1-15(2)30-23-11-9-18(13-22(23)26)24-27-28(25(29)31-24)14-21-19-10-8-17(12-20(19)21)16-6-4-3-5-7-16/h3-13,15,21H,14H2,1-2H3.
What are the key properties of 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one?
5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 432.91 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-propan-2-yloxyphenyl)-3-[(3-phenyl-7-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 141136376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).