N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide

C18H14F2N2O5 — CID 26798718

IUPACN'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14F2N2O5/c19-18(20)27-13-5-1-11(2-6-13)3-8-16(23)21-22-17(24)12-4-7-14-15(9-12)26-10-25-14/h1-9,18H,10H2,(H,21,23)(H,22,24)/b8-3+
InChIKeyGVSBKXJRQAICJN-FPYGCLRLSA-N
MW376.32 g/mol
LogP2.49
Rot. Bonds5

About N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 26798718) has the molecular formula C18H14F2N2O5 and a molecular weight of 376.32 g/mol. Its IUPAC name is N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID26798718
Molecular FormulaC18H14F2N2O5
Molecular Weight376.32 g/mol
Exact Mass376.09
IUPAC NameN'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H14F2N2O5/c19-18(20)27-13-5-1-11(2-6-13)3-8-16(23)21-22-17(24)12-4-7-14-15(9-12)26-10-25-14/h1-9,18H,10H2,(H,21,23)(H,22,24)/b8-3+
InChIKeyGVSBKXJRQAICJN-FPYGCLRLSA-N
XLogP2.49
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide (CID 26798718) is N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide is O=C(/C=C/c1ccc(OC(F)F)cc1)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is GVSBKXJRQAICJN-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H14F2N2O5/c19-18(20)27-13-5-1-11(2-6-13)3-8-16(23)21-22-17(24)12-4-7-14-15(9-12)26-10-25-14/h1-9,18H,10H2,(H,21,23)(H,22,24)/b8-3+.
What are the key properties of N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 376.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 26798718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).