[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

C22H17ClN2O5 — CID 55522681

IUPAC[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)Cc1noc(COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C22H17ClN2O5/c1-11(2)9-16-24-17(30-25-16)10-29-22(28)15-8-7-14-18(19(15)23)21(27)13-6-4-3-5-12(13)20(14)26/h3-8,11H,9-10H2,1-2H3
InChIKeyBYQFSXPBBBOBLV-UHFFFAOYSA-N
MW424.84 g/mol
LogP4.05
Rot. Bonds5

About [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55522681) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID55522681
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Name[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)Cc1noc(COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)n1
InChIInChI=1S/C22H17ClN2O5/c1-11(2)9-16-24-17(30-25-16)10-29-22(28)15-8-7-14-18(19(15)23)21(27)13-6-4-3-5-12(13)20(14)26/h3-8,11H,9-10H2,1-2H3
InChIKeyBYQFSXPBBBOBLV-UHFFFAOYSA-N
XLogP4.05
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamidobenzoate
CID 30393854
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(phenoxymethyl)benzoate
CID 55522496
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 55521981
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-nitrobenzoate
CID 24631218
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 5-sulfamoylfuran-2-carboxylate
CID 55643888
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 4-iodobenzoate
CID 55522592
2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 24631276
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55521984
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16556459

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 55522681) is [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is CC(C)Cc1noc(COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)n1.
What is the InChIKey of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is BYQFSXPBBBOBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-11(2)9-16-24-17(30-25-16)10-29-22(28)15-8-7-14-18(19(15)23)21(27)13-6-4-3-5-12(13)20(14)26/h3-8,11H,9-10H2,1-2H3.
What are the key properties of [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 424.84 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55522681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).