N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide

C25H17Br2Cl2N3O3 — CID 126031075

IUPACN-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
SMILESO=C(COc1cccc2cccnc12)N/N=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C25H17Br2Cl2N3O3/c26-18-9-16(10-19(27)25(18)35-13-15-6-7-20(28)21(29)11-15)12-31-32-23(33)14-34-22-5-1-3-17-4-2-8-30-24(17)22/h1-12H,13-14H2,(H,32,33)/b31-12+
InChIKeyYYYHWOUVGXNOFW-KLPHOBTLSA-N
MW638.14 g/mol
LogP7.17
Rot. Bonds8

About N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide

N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide (PubChem CID 126031075) has the molecular formula C25H17Br2Cl2N3O3 and a molecular weight of 638.14 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
PubChem CID126031075
Molecular FormulaC25H17Br2Cl2N3O3
Molecular Weight638.14 g/mol
Exact Mass634.90
IUPAC NameN-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
SMILESO=C(COc1cccc2cccnc12)N/N=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C25H17Br2Cl2N3O3/c26-18-9-16(10-19(27)25(18)35-13-15-6-7-20(28)21(29)11-15)12-31-32-23(33)14-34-22-5-1-3-17-4-2-8-30-24(17)22/h1-12H,13-14H2,(H,32,33)/b31-12+
InChIKeyYYYHWOUVGXNOFW-KLPHOBTLSA-N
XLogP7.17
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.14
LogP ≤ 57.17
H-Bond Donors ≤ 51
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

N-[(E)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126029705
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126025405
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030921
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126029696
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126029459
N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126238427
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 137063536
N-[(E)-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126023683
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 6898634
N-[(E)-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030998
N-[(E)-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126030148
2-chloro-N-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 3291466

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide?
The IUPAC name of N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide (CID 126031075) is N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide.
What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide?
The canonical SMILES for N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide is O=C(COc1cccc2cccnc12)N/N=C/c1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide?
The InChIKey is YYYHWOUVGXNOFW-KLPHOBTLSA-N. The full InChI is InChI=1S/C25H17Br2Cl2N3O3/c26-18-9-16(10-19(27)25(18)35-13-15-6-7-20(28)21(29)11-15)12-31-32-23(33)14-34-22-5-1-3-17-4-2-8-30-24(17)22/h1-12H,13-14H2,(H,32,33)/b31-12+.
What are the key properties of N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide?
N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide has a molecular weight of 638.14 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide is sourced from PubChem (CID 126031075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).