1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone

C25H33NO5 — CID 70448026

IUPAC1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1cc(OCCCOc2ccc(C(C)=O)c(O)c2CCC)cc(N)c1C(C)=O
InChIInChI=1S/C25H33NO5/c1-5-8-18-14-19(15-22(26)24(18)17(4)28)30-12-7-13-31-23-11-10-20(16(3)27)25(29)21(23)9-6-2/h10-11,14-15,29H,5-9,12-13,26H2,1-4H3
InChIKeyBWCHJWYDONAUPP-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.13
Rot. Bonds12

About 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone

1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 70448026) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
PubChem CID70448026
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1cc(OCCCOc2ccc(C(C)=O)c(O)c2CCC)cc(N)c1C(C)=O
InChIInChI=1S/C25H33NO5/c1-5-8-18-14-19(15-22(26)24(18)17(4)28)30-12-7-13-31-23-11-10-20(16(3)27)25(29)21(23)9-6-2/h10-11,14-15,29H,5-9,12-13,26H2,1-4H3
InChIKeyBWCHJWYDONAUPP-UHFFFAOYSA-N
XLogP5.13
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone (CID 70448026) is 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone is CCCc1cc(OCCCOc2ccc(C(C)=O)c(O)c2CCC)cc(N)c1C(C)=O.
What is the InChIKey of 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone?
The InChIKey is BWCHJWYDONAUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-5-8-18-14-19(15-22(26)24(18)17(4)28)30-12-7-13-31-23-11-10-20(16(3)27)25(29)21(23)9-6-2/h10-11,14-15,29H,5-9,12-13,26H2,1-4H3.
What are the key properties of 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone?
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 427.54 g/mol, XLogP of 5.13, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 70448026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).