N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide

C22H21ClN2O4 — CID 135993333

IUPACN-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
SMILESCCCc1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(Cl)cc3O)o2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-2-3-15-4-8-18(9-5-15)28-14-19-10-11-21(29-19)22(27)25-24-13-16-6-7-17(23)12-20(16)26/h4-13,26H,2-3,14H2,1H3,(H,25,27)/b24-13+
InChIKeyYBZCELGFGBDQIN-ZMOGYAJESA-N
MW412.87 g/mol
LogP4.93
Rot. Bonds8

About N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide

N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide (PubChem CID 135993333) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
PubChem CID135993333
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC NameN-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide
SMILESCCCc1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(Cl)cc3O)o2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-2-3-15-4-8-18(9-5-15)28-14-19-10-11-21(29-19)22(27)25-24-13-16-6-7-17(23)12-20(16)26/h4-13,26H,2-3,14H2,1H3,(H,25,27)/b24-13+
InChIKeyYBZCELGFGBDQIN-ZMOGYAJESA-N
XLogP4.93
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide (CID 135993333) is N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide is CCCc1ccc(OCc2ccc(C(=O)N/N=C/c3ccc(Cl)cc3O)o2)cc1.
What is the InChIKey of N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide?
The InChIKey is YBZCELGFGBDQIN-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-2-3-15-4-8-18(9-5-15)28-14-19-10-11-21(29-19)22(27)25-24-13-16-6-7-17(23)12-20(16)26/h4-13,26H,2-3,14H2,1H3,(H,25,27)/b24-13+.
What are the key properties of N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide?
N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 412.87 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-2-hydroxyphenyl)methylideneamino]-5-[(4-propylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 135993333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).