N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide

C22H21ClN2O4 — CID 139222986

IUPACN-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide
SMILESCc1ccccc1C(=O)NN(C(=O)c1coc2ccc(Cl)cc2c1=O)C(C)(C)C
InChIInChI=1S/C22H21ClN2O4/c1-13-7-5-6-8-15(13)20(27)24-25(22(2,3)4)21(28)17-12-29-18-10-9-14(23)11-16(18)19(17)26/h5-12H,1-4H3,(H,24,27)
InChIKeyKIQWLYYGPVOERD-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.34
Rot. Bonds2

About N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide

N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide (PubChem CID 139222986) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide.

Molecular Properties

Compound NameN-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide
PubChem CID139222986
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC NameN-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide
SMILESCc1ccccc1C(=O)NN(C(=O)c1coc2ccc(Cl)cc2c1=O)C(C)(C)C
InChIInChI=1S/C22H21ClN2O4/c1-13-7-5-6-8-15(13)20(27)24-25(22(2,3)4)21(28)17-12-29-18-10-9-14(23)11-16(18)19(17)26/h5-12H,1-4H3,(H,24,27)
InChIKeyKIQWLYYGPVOERD-UHFFFAOYSA-N
XLogP4.34
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide?
The IUPAC name of N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide (CID 139222986) is N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide.
What is the SMILES notation for N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide?
The canonical SMILES for N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide is Cc1ccccc1C(=O)NN(C(=O)c1coc2ccc(Cl)cc2c1=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide?
The InChIKey is KIQWLYYGPVOERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13-7-5-6-8-15(13)20(27)24-25(22(2,3)4)21(28)17-12-29-18-10-9-14(23)11-16(18)19(17)26/h5-12H,1-4H3,(H,24,27).
What are the key properties of N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide?
N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide has a molecular weight of 412.87 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-chloro-N'-(2-methylbenzoyl)-4-oxochromene-3-carbohydrazide is sourced from PubChem (CID 139222986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).