N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H16F2N2O5 — CID 4306345

IUPACN-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(C=NNC(=O)C2COc3ccccc3O2)ccc1OC(F)F
InChIInChI=1S/C18H16F2N2O5/c1-24-15-8-11(6-7-14(15)27-18(19)20)9-21-22-17(23)16-10-25-12-4-2-3-5-13(12)26-16/h2-9,16,18H,10H2,1H3,(H,22,23)
InChIKeyWILOXYXZUMSNPI-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.59
Rot. Bonds6

About N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 4306345) has the molecular formula C18H16F2N2O5 and a molecular weight of 378.33 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID4306345
Molecular FormulaC18H16F2N2O5
Molecular Weight378.33 g/mol
Exact Mass378.10
IUPAC NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(C=NNC(=O)C2COc3ccccc3O2)ccc1OC(F)F
InChIInChI=1S/C18H16F2N2O5/c1-24-15-8-11(6-7-14(15)27-18(19)20)9-21-22-17(23)16-10-25-12-4-2-3-5-13(12)26-16/h2-9,16,18H,10H2,1H3,(H,22,23)
InChIKeyWILOXYXZUMSNPI-UHFFFAOYSA-N
XLogP2.59
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2693889
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46804055
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 3254109
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180
(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851954
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8857035
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
(3S)-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238714
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 4306345) is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(C=NNC(=O)C2COc3ccccc3O2)ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WILOXYXZUMSNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O5/c1-24-15-8-11(6-7-14(15)27-18(19)20)9-21-22-17(23)16-10-25-12-4-2-3-5-13(12)26-16/h2-9,16,18H,10H2,1H3,(H,22,23).
What are the key properties of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 378.33 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 4306345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).