5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide

C23H20BrIN2O4 — CID 126151980

IUPAC5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C23H20BrIN2O4/c1-2-30-21-11-16(10-19(25)22(21)31-14-15-6-4-3-5-7-15)13-26-27-23(29)18-12-17(24)8-9-20(18)28/h3-13,28H,2,14H2,1H3,(H,27,29)/b26-13-
InChIKeyPCNRYHAZZOXLAH-ZMFRSBBQSA-N
MW595.23 g/mol
LogP5.50
Rot. Bonds8

About 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide

5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide (PubChem CID 126151980) has the molecular formula C23H20BrIN2O4 and a molecular weight of 595.23 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide
PubChem CID126151980
Molecular FormulaC23H20BrIN2O4
Molecular Weight595.23 g/mol
Exact Mass593.97
IUPAC Name5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C23H20BrIN2O4/c1-2-30-21-11-16(10-19(25)22(21)31-14-15-6-4-3-5-7-15)13-26-27-23(29)18-12-17(24)8-9-20(18)28/h3-13,28H,2,14H2,1H3,(H,27,29)/b26-13-
InChIKeyPCNRYHAZZOXLAH-ZMFRSBBQSA-N
XLogP5.50
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.23
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126324291
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329427
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3280407
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670
(2R)-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126155865
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060893
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 126261909
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-methylbenzamide
CID 19060884
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509515
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126168030
N-[(Z)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 126372815
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-chloro-4-methylbenzamide
CID 126060089

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide (CID 126151980) is 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide is CCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2O)cc(I)c1OCc1ccccc1.
What is the InChIKey of 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide?
The InChIKey is PCNRYHAZZOXLAH-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H20BrIN2O4/c1-2-30-21-11-16(10-19(25)22(21)31-14-15-6-4-3-5-7-15)13-26-27-23(29)18-12-17(24)8-9-20(18)28/h3-13,28H,2,14H2,1H3,(H,27,29)/b26-13-.
What are the key properties of 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide?
5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide has a molecular weight of 595.23 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 126151980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).