5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one

C12H13ClN2O3 — CID 163703791

IUPAC5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1ccc(-c2nn(C)c(=O)o2)cc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-7(2)17-10-5-4-8(6-9(10)13)11-14-15(3)12(16)18-11/h4-7H,1-3H3
InChIKeyKDHJXTGWVWVNCT-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.48
Rot. Bonds3

About 5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one

5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 163703791) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one
PubChem CID163703791
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1ccc(-c2nn(C)c(=O)o2)cc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-7(2)17-10-5-4-8(6-9(10)13)11-14-15(3)12(16)18-11/h4-7H,1-3H3
InChIKeyKDHJXTGWVWVNCT-UHFFFAOYSA-N
XLogP2.48
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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CID 98022877
1-[(4-bromophenyl)methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[(4-bromophenyl)methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
CID 160899883
3-(3-chloro-4-propan-2-yloxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
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CID 67230085
3-(3-chloroindol-1-yl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 175942796
1-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-1-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylurea;3-[[4-(1H-benzimidazol-2-yl)phenyl]methyl]-5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;methane
CID 158265559
3-(3-bromo-2-methylphenyl)-5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 67290027
N-(3-chloro-4-propan-2-yloxyphenyl)propane-2-sulfonamide
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(6S)-2-amino-6-[4-(3-chloro-4-propan-2-yloxyphenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 59388978
[4-(3-chloro-4-propan-2-yloxyphenyl)-1H-imidazol-5-yl]methanamine
CID 82304284

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one (CID 163703791) is 5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one is CC(C)Oc1ccc(-c2nn(C)c(=O)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one?
The InChIKey is KDHJXTGWVWVNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7(2)17-10-5-4-8(6-9(10)13)11-14-15(3)12(16)18-11/h4-7H,1-3H3.
What are the key properties of 5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one?
5-(3-chloro-4-propan-2-yloxyphenyl)-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 268.70 g/mol, XLogP of 2.48, 3 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-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 163703791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).