4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide

C21H23ClFNO4 — CID 60513001

IUPAC4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide
SMILESCc1cc(OCCCC(=O)NCCc2cc(F)cc3c2OCOC3)ccc1Cl
InChIInChI=1S/C21H23ClFNO4/c1-14-9-18(4-5-19(14)22)27-8-2-3-20(25)24-7-6-15-10-17(23)11-16-12-26-13-28-21(15)16/h4-5,9-11H,2-3,6-8,12-13H2,1H3,(H,24,25)
InChIKeyVGNHZBIIBQPPRM-UHFFFAOYSA-N
MW407.87 g/mol
LogP4.17
Rot. Bonds8

About 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide

4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide (PubChem CID 60513001) has the molecular formula C21H23ClFNO4 and a molecular weight of 407.87 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide
PubChem CID60513001
Molecular FormulaC21H23ClFNO4
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC Name4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide
SMILESCc1cc(OCCCC(=O)NCCc2cc(F)cc3c2OCOC3)ccc1Cl
InChIInChI=1S/C21H23ClFNO4/c1-14-9-18(4-5-19(14)22)27-8-2-3-20(25)24-7-6-15-10-17(23)11-16-12-26-13-28-21(15)16/h4-5,9-11H,2-3,6-8,12-13H2,1H3,(H,24,25)
InChIKeyVGNHZBIIBQPPRM-UHFFFAOYSA-N
XLogP4.17
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-propan-2-yloxypropanamide
CID 87017351
3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 60547529
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276989
3-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 86800820
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
2-(4-chloro-3-methylphenoxy)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9289604
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 55747351
ethyl 4-[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164249
4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
(E)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 94669794
1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 86999685
4-(4-chloro-3-methylphenoxy)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 7708775

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide (CID 60513001) is 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide is Cc1cc(OCCCC(=O)NCCc2cc(F)cc3c2OCOC3)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide?
The InChIKey is VGNHZBIIBQPPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO4/c1-14-9-18(4-5-19(14)22)27-8-2-3-20(25)24-7-6-15-10-17(23)11-16-12-26-13-28-21(15)16/h4-5,9-11H,2-3,6-8,12-13H2,1H3,(H,24,25).
What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide?
4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide has a molecular weight of 407.87 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]butanamide is sourced from PubChem (CID 60513001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).