5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C33H46N2O6 — CID 70348847

IUPAC5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCc1c(C(=O)NN(C(=O)c2cc(CO)c(C)c(OC)c2)C(/C=C(\C)C(C)(C)C)C(C)(C)C)ccc2c1OCCO2
InChIInChI=1S/C33H46N2O6/c1-11-24-25(12-13-26-29(24)41-15-14-40-26)30(37)34-35(28(33(7,8)9)16-20(2)32(4,5)6)31(38)22-17-23(19-36)21(3)27(18-22)39-10/h12-13,16-18,28,36H,11,14-15,19H2,1-10H3,(H,34,37)/b20-16+
InChIKeyNEORQQKUPZAVSC-CAPFRKAQSA-N
MW566.74 g/mol
LogP6.02
Rot. Bonds7

About 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 70348847) has the molecular formula C33H46N2O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound Name5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID70348847
Molecular FormulaC33H46N2O6
Molecular Weight566.74 g/mol
Exact Mass566.34
IUPAC Name5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCCc1c(C(=O)NN(C(=O)c2cc(CO)c(C)c(OC)c2)C(/C=C(\C)C(C)(C)C)C(C)(C)C)ccc2c1OCCO2
InChIInChI=1S/C33H46N2O6/c1-11-24-25(12-13-26-29(24)41-15-14-40-26)30(37)34-35(28(33(7,8)9)16-20(2)32(4,5)6)31(38)22-17-23(19-36)21(3)27(18-22)39-10/h12-13,16-18,28,36H,11,14-15,19H2,1-10H3,(H,34,37)/b20-16+
InChIKeyNEORQQKUPZAVSC-CAPFRKAQSA-N
XLogP6.02
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 70348847) is 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is CCc1c(C(=O)NN(C(=O)c2cc(CO)c(C)c(OC)c2)C(/C=C(\C)C(C)(C)C)C(C)(C)C)ccc2c1OCCO2.
What is the InChIKey of 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is NEORQQKUPZAVSC-CAPFRKAQSA-N. The full InChI is InChI=1S/C33H46N2O6/c1-11-24-25(12-13-26-29(24)41-15-14-40-26)30(37)34-35(28(33(7,8)9)16-20(2)32(4,5)6)31(38)22-17-23(19-36)21(3)27(18-22)39-10/h12-13,16-18,28,36H,11,14-15,19H2,1-10H3,(H,34,37)/b20-16+.
What are the key properties of 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 566.74 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N'-[3-(hydroxymethyl)-5-methoxy-4-methylbenzoyl]-N'-[(E)-2,2,5,6,6-pentamethylhept-4-en-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 70348847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).