N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

C24H15BrClN3O3 — CID 5128886

IUPACN-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESN#Cc1ccccc1COc1ccc(Br)cc1C=NNC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C24H15BrClN3O3/c25-19-5-7-21(31-14-16-4-2-1-3-15(16)12-27)18(9-19)13-28-29-24(30)23-11-17-10-20(26)6-8-22(17)32-23/h1-11,13H,14H2,(H,29,30)
InChIKeyCIWOVVRZSNOMIU-UHFFFAOYSA-N
MW508.76 g/mol
LogP6.06
Rot. Bonds6

About N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide

N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (PubChem CID 5128886) has the molecular formula C24H15BrClN3O3 and a molecular weight of 508.76 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
PubChem CID5128886
Molecular FormulaC24H15BrClN3O3
Molecular Weight508.76 g/mol
Exact Mass507.00
IUPAC NameN-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
SMILESN#Cc1ccccc1COc1ccc(Br)cc1C=NNC(=O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C24H15BrClN3O3/c25-19-5-7-21(31-14-16-4-2-1-3-15(16)12-27)18(9-19)13-28-29-24(30)23-11-17-10-20(26)6-8-22(17)32-23/h1-11,13H,14H2,(H,29,30)
InChIKeyCIWOVVRZSNOMIU-UHFFFAOYSA-N
XLogP6.06
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 56.06
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-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 3413947
5,7-dibromo-N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376301
5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126030040
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023954
N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192550
N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659078
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 1018695
5-bromo-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 96886374
5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126021466
methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 3744871
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
CID 2336177
5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126024892

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide (CID 5128886) is N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is N#Cc1ccccc1COc1ccc(Br)cc1C=NNC(=O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
The InChIKey is CIWOVVRZSNOMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrClN3O3/c25-19-5-7-21(31-14-16-4-2-1-3-15(16)12-27)18(9-19)13-28-29-24(30)23-11-17-10-20(26)6-8-22(17)32-23/h1-11,13H,14H2,(H,29,30).
What are the key properties of N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide?
N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide has a molecular weight of 508.76 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5128886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).