3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

C19H20BrClN2O3 — CID 143461405

IUPAC3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1ccc(-c2nn(CC3=CC=C(Br)CC3C)c(=O)o2)cc1Cl
InChIInChI=1S/C19H20BrClN2O3/c1-11(2)25-17-7-5-13(9-16(17)21)18-22-23(19(24)26-18)10-14-4-6-15(20)8-12(14)3/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyOCKHTUTUKQIZGE-UHFFFAOYSA-N
MW439.74 g/mol
LogP5.19
Rot. Bonds5

About 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 143461405) has the molecular formula C19H20BrClN2O3 and a molecular weight of 439.74 g/mol. Its IUPAC name is 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID143461405
Molecular FormulaC19H20BrClN2O3
Molecular Weight439.74 g/mol
Exact Mass438.03
IUPAC Name3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1ccc(-c2nn(CC3=CC=C(Br)CC3C)c(=O)o2)cc1Cl
InChIInChI=1S/C19H20BrClN2O3/c1-11(2)25-17-7-5-13(9-16(17)21)18-22-23(19(24)26-18)10-14-4-6-15(20)8-12(14)3/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyOCKHTUTUKQIZGE-UHFFFAOYSA-N
XLogP5.19
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.74
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (CID 143461405) is 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is CC(C)Oc1ccc(-c2nn(CC3=CC=C(Br)CC3C)c(=O)o2)cc1Cl.
What is the InChIKey of 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is OCKHTUTUKQIZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3/c1-11(2)25-17-7-5-13(9-16(17)21)18-22-23(19(24)26-18)10-14-4-6-15(20)8-12(14)3/h4-7,9,11-12H,8,10H2,1-3H3.
What are the key properties of 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 439.74 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-6-methylcyclohexa-1,3-dien-1-yl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 143461405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).