5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide

C22H17BrCl2N2O4 — CID 21370790

IUPAC5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(Br)ccc2O)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H17BrCl2N2O4/c1-30-20-9-14(11-26-27-22(29)17-10-15(23)4-7-19(17)28)8-18(25)21(20)31-12-13-2-5-16(24)6-3-13/h2-11,28H,12H2,1H3,(H,27,29)/b26-11+
InChIKeyXLXNZRPVACILKK-KBKYJPHKSA-N
MW524.20 g/mol
LogP5.81
Rot. Bonds7

About 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide

5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide (PubChem CID 21370790) has the molecular formula C22H17BrCl2N2O4 and a molecular weight of 524.20 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
PubChem CID21370790
Molecular FormulaC22H17BrCl2N2O4
Molecular Weight524.20 g/mol
Exact Mass521.97
IUPAC Name5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(Br)ccc2O)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H17BrCl2N2O4/c1-30-20-9-14(11-26-27-22(29)17-10-15(23)4-7-19(17)28)8-18(25)21(20)31-12-13-2-5-16(24)6-3-13/h2-11,28H,12H2,1H3,(H,27,29)/b26-11+
InChIKeyXLXNZRPVACILKK-KBKYJPHKSA-N
XLogP5.81
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.20
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-bromo-N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 124558600
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3893068
2-bromo-N-[(Z)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 124537102
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329308
N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5021305
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126395065
5-bromo-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136843544
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
CID 126197488
4-chloro-N-[(Z)-[3-chloro-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126199234
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide (CID 21370790) is 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide is COc1cc(/C=N/NC(=O)c2cc(Br)ccc2O)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is XLXNZRPVACILKK-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H17BrCl2N2O4/c1-30-20-9-14(11-26-27-22(29)17-10-15(23)4-7-19(17)28)8-18(25)21(20)31-12-13-2-5-16(24)6-3-13/h2-11,28H,12H2,1H3,(H,27,29)/b26-11+.
What are the key properties of 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide?
5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 524.20 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 21370790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).