(3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

C21H17BrN2O5 — CID 135852251

IUPAC(3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c1O
InChIInChI=1S/C21H17BrN2O5/c1-27-18-9-15(22)6-14(20(18)25)10-23-24-21(26)19-11-28-16-7-12-4-2-3-5-13(12)8-17(16)29-19/h2-10,19,25H,11H2,1H3,(H,24,26)/b23-10+/t19-/m1/s1
InChIKeyGUKGINCHXKLFPB-LCLGRWFKSA-N
MW457.28 g/mol
LogP3.61
Rot. Bonds4

About (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide

(3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (PubChem CID 135852251) has the molecular formula C21H17BrN2O5 and a molecular weight of 457.28 g/mol. Its IUPAC name is (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
PubChem CID135852251
Molecular FormulaC21H17BrN2O5
Molecular Weight457.28 g/mol
Exact Mass456.03
IUPAC Name(3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
SMILESCOc1cc(Br)cc(/C=N/NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c1O
InChIInChI=1S/C21H17BrN2O5/c1-27-18-9-15(22)6-14(20(18)25)10-23-24-21(26)19-11-28-16-7-12-4-2-3-5-13(12)8-17(16)29-19/h2-10,19,25H,11H2,1H3,(H,24,26)/b23-10+/t19-/m1/s1
InChIKeyGUKGINCHXKLFPB-LCLGRWFKSA-N
XLogP3.61
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851669
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850014
(3R)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850013
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 3810590
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 135643712
(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5439569
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137166744
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135779769
N-[(E)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135643352
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(4-bromothiophen-2-yl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 2866199

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide (CID 135852251) is (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is COc1cc(Br)cc(/C=N/NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c1O.
What is the InChIKey of (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
The InChIKey is GUKGINCHXKLFPB-LCLGRWFKSA-N. The full InChI is InChI=1S/C21H17BrN2O5/c1-27-18-9-15(22)6-14(20(18)25)10-23-24-21(26)19-11-28-16-7-12-4-2-3-5-13(12)8-17(16)29-19/h2-10,19,25H,11H2,1H3,(H,24,26)/b23-10+/t19-/m1/s1.
What are the key properties of (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide?
(3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide has a molecular weight of 457.28 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide is sourced from PubChem (CID 135852251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).