5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

C25H20Cl2N2O4 — CID 126030040

IUPAC5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H20Cl2N2O4/c1-2-31-23-11-16(7-9-22(23)32-15-17-5-3-4-6-20(17)27)14-28-29-25(30)24-13-18-12-19(26)8-10-21(18)33-24/h3-14H,2,15H2,1H3,(H,29,30)/b28-14+
InChIKeyNACIZSNLOFNHAN-CCVNUDIWSA-N
MW483.35 g/mol
LogP6.48
Rot. Bonds8

About 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126030040) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID126030040
Molecular FormulaC25H20Cl2N2O4
Molecular Weight483.35 g/mol
Exact Mass482.08
IUPAC Name5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H20Cl2N2O4/c1-2-31-23-11-16(7-9-22(23)32-15-17-5-3-4-6-20(17)27)14-28-29-25(30)24-13-18-12-19(26)8-10-21(18)33-24/h3-14H,2,15H2,1H3,(H,29,30)/b28-14+
InChIKeyNACIZSNLOFNHAN-CCVNUDIWSA-N
XLogP6.48
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.35
LogP ≤ 56.48
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)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194120
5-chloro-N-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 1282391
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 124541267
5-ethoxy-N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126193609
5-chloro-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126021466
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126023954
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 96867311
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193925
2-chloro-N-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110509220
5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126030679
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194179
5-chloro-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126028451

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126030040) is 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)ccc1OCc1ccccc1Cl.
What is the InChIKey of 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is NACIZSNLOFNHAN-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4/c1-2-31-23-11-16(7-9-22(23)32-15-17-5-3-4-6-20(17)27)14-28-29-25(30)24-13-18-12-19(26)8-10-21(18)33-24/h3-14H,2,15H2,1H3,(H,29,30)/b28-14+.
What are the key properties of 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 483.35 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126030040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).