N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide

C23H27ClN2O6 — CID 122552962

IUPACN'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)N(NC(C)(C)C)C(=O)c2ccc3c(c2Cl)COCO3)cc(OC)c1C
InChIInChI=1S/C23H27ClN2O6/c1-13-18(29-5)9-14(10-19(13)30-6)21(27)26(25-23(2,3)4)22(28)15-7-8-17-16(20(15)24)11-31-12-32-17/h7-10,25H,11-12H2,1-6H3
InChIKeyPXTLFQMNRRMASG-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.12
Rot. Bonds5

About N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide

N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide (PubChem CID 122552962) has the molecular formula C23H27ClN2O6 and a molecular weight of 462.93 g/mol. Its IUPAC name is N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide
PubChem CID122552962
Molecular FormulaC23H27ClN2O6
Molecular Weight462.93 g/mol
Exact Mass462.16
IUPAC NameN'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide
SMILESCOc1cc(C(=O)N(NC(C)(C)C)C(=O)c2ccc3c(c2Cl)COCO3)cc(OC)c1C
InChIInChI=1S/C23H27ClN2O6/c1-13-18(29-5)9-14(10-19(13)30-6)21(27)26(25-23(2,3)4)22(28)15-7-8-17-16(20(15)24)11-31-12-32-17/h7-10,25H,11-12H2,1-6H3
InChIKeyPXTLFQMNRRMASG-UHFFFAOYSA-N
XLogP4.12
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide (CID 122552962) is N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide is COc1cc(C(=O)N(NC(C)(C)C)C(=O)c2ccc3c(c2Cl)COCO3)cc(OC)c1C.
What is the InChIKey of N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide?
The InChIKey is PXTLFQMNRRMASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6/c1-13-18(29-5)9-14(10-19(13)30-6)21(27)26(25-23(2,3)4)22(28)15-7-8-17-16(20(15)24)11-31-12-32-17/h7-10,25H,11-12H2,1-6H3.
What are the key properties of N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide?
N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide has a molecular weight of 462.93 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-5-chloro-N-(3,5-dimethoxy-4-methylbenzoyl)-4H-1,3-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 122552962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).