2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide

C23H22Cl2N2O3 — CID 41338902

IUPAC2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCC[C@H](C)c1ccc(OCC(=O)N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1
InChIInChI=1S/C23H22Cl2N2O3/c1-3-15(2)16-4-7-18(8-5-16)29-14-23(28)27-26-13-19-9-11-22(30-19)20-12-17(24)6-10-21(20)25/h4-13,15H,3,14H2,1-2H3,(H,27,28)/b26-13+/t15-/m0/s1
InChIKeyQDOYXZNTEWJCDL-WEPAEKJRSA-N
MW445.35 g/mol
LogP6.30
Rot. Bonds8

About 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide

2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 41338902) has the molecular formula C23H22Cl2N2O3 and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID41338902
Molecular FormulaC23H22Cl2N2O3
Molecular Weight445.35 g/mol
Exact Mass444.10
IUPAC Name2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
SMILESCC[C@H](C)c1ccc(OCC(=O)N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1
InChIInChI=1S/C23H22Cl2N2O3/c1-3-15(2)16-4-7-18(8-5-16)29-14-23(28)27-26-13-19-9-11-22(30-19)20-12-17(24)6-10-21(20)25/h4-13,15H,3,14H2,1-2H3,(H,27,28)/b26-13+/t15-/m0/s1
InChIKeyQDOYXZNTEWJCDL-WEPAEKJRSA-N
XLogP6.30
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-chlorophenoxy)-N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 71952295
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 7355336
N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 45037872
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(4,5-dibromofuran-2-yl)methylideneamino]acetamide
CID 41338895
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-methylpentanamide
CID 126026692
N-[(E)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-(2,5-dichlorophenoxy)acetamide
CID 6871759
N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-2-[4-[(2R)-pentan-2-yl]phenoxy]acetamide
CID 40536060
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2,5-dichlorophenyl)acetamide
CID 40666697
2-[5-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126170199
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579297
2-(2,5-dichlorophenoxy)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 5215575
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 40666473

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide (CID 41338902) is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide is CC[C@H](C)c1ccc(OCC(=O)N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1.
What is the InChIKey of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is QDOYXZNTEWJCDL-WEPAEKJRSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3/c1-3-15(2)16-4-7-18(8-5-16)29-14-23(28)27-26-13-19-9-11-22(30-19)20-12-17(24)6-10-21(20)25/h4-13,15H,3,14H2,1-2H3,(H,27,28)/b26-13+/t15-/m0/s1.
What are the key properties of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide?
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 445.35 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 41338902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).