N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C23H26N2O6 — CID 55332420

IUPACN'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCCCCOc1ccc(/C=C/C(=O)NNC(=O)C2COc3ccccc3O2)cc1OC
InChIInChI=1S/C23H26N2O6/c1-3-4-13-29-18-11-9-16(14-20(18)28-2)10-12-22(26)24-25-23(27)21-15-30-17-7-5-6-8-19(17)31-21/h5-12,14,21H,3-4,13,15H2,1-2H3,(H,24,26)(H,25,27)/b12-10+
InChIKeyPHDZCQUMEQTVJP-ZRDIBKRKSA-N
MW426.47 g/mol
LogP2.87
Rot. Bonds8

About N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 55332420) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID55332420
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC NameN'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCCCCOc1ccc(/C=C/C(=O)NNC(=O)C2COc3ccccc3O2)cc1OC
InChIInChI=1S/C23H26N2O6/c1-3-4-13-29-18-11-9-16(14-20(18)28-2)10-12-22(26)24-25-23(27)21-15-30-17-7-5-6-8-19(17)31-21/h5-12,14,21H,3-4,13,15H2,1-2H3,(H,24,26)(H,25,27)/b12-10+
InChIKeyPHDZCQUMEQTVJP-ZRDIBKRKSA-N
XLogP2.87
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42905184
(3S)-N-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7939797
(3R)-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2693889
N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]pyridine-2-carbohydrazide
CID 9331127
N'-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24559580
N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-4-methylbenzohydrazide
CID 9475903
3-(4-butoxy-3-methoxyphenyl)-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767416
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238714
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 55332420) is N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is CCCCOc1ccc(/C=C/C(=O)NNC(=O)C2COc3ccccc3O2)cc1OC.
What is the InChIKey of N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is PHDZCQUMEQTVJP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-3-4-13-29-18-11-9-16(14-20(18)28-2)10-12-22(26)24-25-23(27)21-15-30-17-7-5-6-8-19(17)31-21/h5-12,14,21H,3-4,13,15H2,1-2H3,(H,24,26)(H,25,27)/b12-10+.
What are the key properties of N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 426.47 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 55332420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).