N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C35H34BrN3O5 — CID 126405124

IUPACN-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C35H34BrN3O5/c1-5-41-33-18-27(31(36)19-34(33)43-21-26-8-6-7-23(2)17-26)20-37-38-35(40)32-16-15-30(44-32)22-42-29-13-11-28(12-14-29)39-24(3)9-10-25(39)4/h6-20H,5,21-22H2,1-4H3,(H,38,40)/b37-20+
InChIKeyDRCVDQJLGDFACE-HASSKWOGSA-N
MW656.58 g/mol
LogP8.08
Rot. Bonds12

About N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126405124) has the molecular formula C35H34BrN3O5 and a molecular weight of 656.58 g/mol. Its IUPAC name is N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
PubChem CID126405124
Molecular FormulaC35H34BrN3O5
Molecular Weight656.58 g/mol
Exact Mass655.17
IUPAC NameN-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C35H34BrN3O5/c1-5-41-33-18-27(31(36)19-34(33)43-21-26-8-6-7-23(2)17-26)20-37-38-35(40)32-16-15-30(44-32)22-42-29-13-11-28(12-14-29)39-24(3)9-10-25(39)4/h6-20H,5,21-22H2,1-4H3,(H,38,40)/b37-20+
InChIKeyDRCVDQJLGDFACE-HASSKWOGSA-N
XLogP8.08
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.58
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[2-bromo-5-ethoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126404603
ethyl (2R)-2-[5-bromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]propanoate
CID 126411853
N-[(E)-[2,3-dibromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407485
3-[[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126404732
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126409496
[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenyl] acetate
CID 126409553
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126407223
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 126409092
N-[(E)-[4-(2-anilino-2-oxoethoxy)-2-bromo-5-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126411322
N-[(E)-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126409424
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 137058304
ethyl (2R)-2-[2,3-dibromo-4-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]propanoate
CID 126405151

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126405124) is N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c(Br)cc1OCc1cccc(C)c1.
What is the InChIKey of N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
The InChIKey is DRCVDQJLGDFACE-HASSKWOGSA-N. The full InChI is InChI=1S/C35H34BrN3O5/c1-5-41-33-18-27(31(36)19-34(33)43-21-26-8-6-7-23(2)17-26)20-37-38-35(40)32-16-15-30(44-32)22-42-29-13-11-28(12-14-29)39-24(3)9-10-25(39)4/h6-20H,5,21-22H2,1-4H3,(H,38,40)/b37-20+.
What are the key properties of N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?
N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 656.58 g/mol, XLogP of 8.08, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126405124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).