N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C21H18Cl2N2O4 — CID 126193133

IUPACN-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESC=CCOc1c(Cl)cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc1Cl
InChIInChI=1S/C21H18Cl2N2O4/c1-3-7-28-20-16(22)8-13(9-17(20)23)12-24-25-21(26)19-11-14-10-15(27-4-2)5-6-18(14)29-19/h3,5-6,8-12H,1,4,7H2,2H3,(H,25,26)/b24-12+
InChIKeyJBMJUMAIAJMADP-WYMPLXKRSA-N
MW433.29 g/mol
LogP5.47
Rot. Bonds8

About N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126193133) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126193133
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC NameN-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESC=CCOc1c(Cl)cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc1Cl
InChIInChI=1S/C21H18Cl2N2O4/c1-3-7-28-20-16(22)8-13(9-17(20)23)12-24-25-21(26)19-11-14-10-15(27-4-2)5-6-18(14)29-19/h3,5-6,8-12H,1,4,7H2,2H3,(H,25,26)/b24-12+
InChIKeyJBMJUMAIAJMADP-WYMPLXKRSA-N
XLogP5.47
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-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)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126197322
5-ethoxy-N-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126192788
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191324
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131398
4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126194050
N-[(E)-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191510
N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192550
N-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 3752024
N-[(E)-(3,5-dibromo-4-methoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193167
5-ethoxy-N-[(E)-(4-phenylphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193263
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191027
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194179

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126193133) is N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is C=CCOc1c(Cl)cc(/C=N/NC(=O)c2cc3cc(OCC)ccc3o2)cc1Cl.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is JBMJUMAIAJMADP-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-3-7-28-20-16(22)8-13(9-17(20)23)12-24-25-21(26)19-11-14-10-15(27-4-2)5-6-18(14)29-19/h3,5-6,8-12H,1,4,7H2,2H3,(H,25,26)/b24-12+.
What are the key properties of N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 433.29 g/mol, XLogP of 5.47, 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-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126193133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).