N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H15ClN2O4 — CID 135794963

IUPACN-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC/C(=N\NC(=O)C1COc2ccccc2O1)c1cc(Cl)ccc1O
InChIInChI=1S/C17H15ClN2O4/c1-10(12-8-11(18)6-7-13(12)21)19-20-17(22)16-9-23-14-4-2-3-5-15(14)24-16/h2-8,16,21H,9H2,1H3,(H,20,22)/b19-10+
InChIKeyBDLAYHHHMYTNTE-VXLYETTFSA-N
MW346.77 g/mol
LogP2.73
Rot. Bonds3

About N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 135794963) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID135794963
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC NameN-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC/C(=N\NC(=O)C1COc2ccccc2O1)c1cc(Cl)ccc1O
InChIInChI=1S/C17H15ClN2O4/c1-10(12-8-11(18)6-7-13(12)21)19-20-17(22)16-9-23-14-4-2-3-5-15(14)24-16/h2-8,16,21H,9H2,1H3,(H,20,22)/b19-10+
InChIKeyBDLAYHHHMYTNTE-VXLYETTFSA-N
XLogP2.73
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,5-dihydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3093085
(3S)-N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135557570
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135897351
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837163
(3R)-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238107
N-[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42991331
(3S)-N-[(Z)-1-(4-chlorophenyl)propylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7959469
(3R)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376547
(3S)-N-[1-(4-bromophenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376548
5-[(Z)-N-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8826225
(3S)-N-[(Z)-1-thiophen-2-ylethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6542417
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 135794963) is N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C/C(=N\NC(=O)C1COc2ccccc2O1)c1cc(Cl)ccc1O.
What is the InChIKey of N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BDLAYHHHMYTNTE-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-10(12-8-11(18)6-7-13(12)21)19-20-17(22)16-9-23-14-4-2-3-5-15(14)24-16/h2-8,16,21H,9H2,1H3,(H,20,22)/b19-10+.
What are the key properties of N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 346.77 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 135794963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).