N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide

C21H24Cl2N2O4 — CID 44531032

IUPACN-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCCCOc2ccc(NC(C)=O)cc2Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O4/c1-14(26)24-16-6-8-20(18(22)12-16)28-10-4-3-5-11-29-21-9-7-17(13-19(21)23)25-15(2)27/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyRZQQDQUGPXMMDD-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.54
Rot. Bonds10

About N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide

N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide (PubChem CID 44531032) has the molecular formula C21H24Cl2N2O4 and a molecular weight of 439.34 g/mol. Its IUPAC name is N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide
PubChem CID44531032
Molecular FormulaC21H24Cl2N2O4
Molecular Weight439.34 g/mol
Exact Mass438.11
IUPAC NameN-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide
SMILESCC(=O)Nc1ccc(OCCCCCOc2ccc(NC(C)=O)cc2Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O4/c1-14(26)24-16-6-8-20(18(22)12-16)28-10-4-3-5-11-29-21-9-7-17(13-19(21)23)25-15(2)27/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyRZQQDQUGPXMMDD-UHFFFAOYSA-N
XLogP5.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide?
The IUPAC name of N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide (CID 44531032) is N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide.
What is the SMILES notation for N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide?
The canonical SMILES for N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide is CC(=O)Nc1ccc(OCCCCCOc2ccc(NC(C)=O)cc2Cl)c(Cl)c1.
What is the InChIKey of N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide?
The InChIKey is RZQQDQUGPXMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4/c1-14(26)24-16-6-8-20(18(22)12-16)28-10-4-3-5-11-29-21-9-7-17(13-19(21)23)25-15(2)27/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide?
N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide has a molecular weight of 439.34 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-acetamido-2-chlorophenoxy)pentoxy]-3-chlorophenyl]acetamide is sourced from PubChem (CID 44531032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).