N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C27H24BrClN2O5 — CID 126193371

IUPACN-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(OCC)c(OCc4ccc(Cl)cc4)cc3Br)cc2c1
InChIInChI=1S/C27H24BrClN2O5/c1-3-33-21-9-10-23-18(11-21)12-26(36-23)27(32)31-30-15-19-13-24(34-4-2)25(14-22(19)28)35-16-17-5-7-20(29)8-6-17/h5-15H,3-4,16H2,1-2H3,(H,31,32)/b30-15+
InChIKeyMKOOQCFRYJPOCA-FJEPWZHXSA-N
MW571.86 g/mol
LogP6.99
Rot. Bonds10

About N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126193371) has the molecular formula C27H24BrClN2O5 and a molecular weight of 571.86 g/mol. Its IUPAC name is N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126193371
Molecular FormulaC27H24BrClN2O5
Molecular Weight571.86 g/mol
Exact Mass570.06
IUPAC NameN-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(OCC)c(OCc4ccc(Cl)cc4)cc3Br)cc2c1
InChIInChI=1S/C27H24BrClN2O5/c1-3-33-21-9-10-23-18(11-21)12-26(36-23)27(32)31-30-15-19-13-24(34-4-2)25(14-22(19)28)35-16-17-5-7-20(29)8-6-17/h5-15H,3-4,16H2,1-2H3,(H,31,32)/b30-15+
InChIKeyMKOOQCFRYJPOCA-FJEPWZHXSA-N
XLogP6.99
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.86
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126024958
ethyl 2-[5-bromo-2-ethoxy-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126341664
N-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131342
5-ethoxy-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126194492
5-chloro-N-[(E)-(5-ethoxy-2-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137047420
N-[(Z)-(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131353
N-[(E)-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023586
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194120
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191404
5-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193686
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126341657
5-ethoxy-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193609

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126193371) is N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(OCC)c(OCc4ccc(Cl)cc4)cc3Br)cc2c1.
What is the InChIKey of N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is MKOOQCFRYJPOCA-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H24BrClN2O5/c1-3-33-21-9-10-23-18(11-21)12-26(36-23)27(32)31-30-15-19-13-24(34-4-2)25(14-22(19)28)35-16-17-5-7-20(29)8-6-17/h5-15H,3-4,16H2,1-2H3,(H,31,32)/b30-15+.
What are the key properties of N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 571.86 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).