N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

C26H22ClFN2O5 — CID 126192877

IUPACN-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Cl)c(OCc4cccc(F)c4)c(OC)c3)cc2c1
InChIInChI=1S/C26H22ClFN2O5/c1-3-33-20-7-8-22-18(12-20)13-24(35-22)26(31)30-29-14-17-10-21(27)25(23(11-17)32-2)34-15-16-5-4-6-19(28)9-16/h4-14H,3,15H2,1-2H3,(H,30,31)/b29-14+
InChIKeyFSCFWLUMAKVSNB-IPPBACCNSA-N
MW496.92 g/mol
LogP5.98
Rot. Bonds9

About N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide

N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (PubChem CID 126192877) has the molecular formula C26H22ClFN2O5 and a molecular weight of 496.92 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
PubChem CID126192877
Molecular FormulaC26H22ClFN2O5
Molecular Weight496.92 g/mol
Exact Mass496.12
IUPAC NameN-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
SMILESCCOc1ccc2oc(C(=O)N/N=C/c3cc(Cl)c(OCc4cccc(F)c4)c(OC)c3)cc2c1
InChIInChI=1S/C26H22ClFN2O5/c1-3-33-20-7-8-22-18(12-20)13-24(35-22)26(31)30-29-14-17-10-21(27)25(23(11-17)32-2)34-15-16-5-4-6-19(28)9-16/h4-14H,3,15H2,1-2H3,(H,30,31)/b29-14+
InChIKeyFSCFWLUMAKVSNB-IPPBACCNSA-N
XLogP5.98
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 55.98
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)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126197322
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193647
N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126189656
N-[(E)-[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126191510
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126192569
4-[[2,6-dichloro-4-[(E)-[(5-ethoxy-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126194050
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126194179
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126192931
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193778
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322599
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131398
N-[(E)-(3,5-dichloro-4-prop-2-enoxyphenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 126193133

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide (CID 126192877) is N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is CCOc1ccc2oc(C(=O)N/N=C/c3cc(Cl)c(OCc4cccc(F)c4)c(OC)c3)cc2c1.
What is the InChIKey of N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
The InChIKey is FSCFWLUMAKVSNB-IPPBACCNSA-N. The full InChI is InChI=1S/C26H22ClFN2O5/c1-3-33-20-7-8-22-18(12-20)13-24(35-22)26(31)30-29-14-17-10-21(27)25(23(11-17)32-2)34-15-16-5-4-6-19(28)9-16/h4-14H,3,15H2,1-2H3,(H,30,31)/b29-14+.
What are the key properties of N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide?
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide has a molecular weight of 496.92 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126192877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).