N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide

C23H20Cl2N2O4 — CID 127052227

IUPACN-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(C)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N2O4/c1-3-22(30)27-16-10-19(24)23(20(25)11-16)31-17-8-9-21(29)18(12-17)14-4-6-15(7-5-14)26-13(2)28/h4-12,29H,3H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyYJEOZTLAYJJCEG-UHFFFAOYSA-N
MW459.33 g/mol
LogP6.47
Rot. Bonds6

About N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide

N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide (PubChem CID 127052227) has the molecular formula C23H20Cl2N2O4 and a molecular weight of 459.33 g/mol. Its IUPAC name is N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
PubChem CID127052227
Molecular FormulaC23H20Cl2N2O4
Molecular Weight459.33 g/mol
Exact Mass458.08
IUPAC NameN-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(C)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N2O4/c1-3-22(30)27-16-10-19(24)23(20(25)11-16)31-17-8-9-21(29)18(12-17)14-4-6-15(7-5-14)26-13(2)28/h4-12,29H,3H2,1-2H3,(H,26,28)(H,27,30)
InChIKeyYJEOZTLAYJJCEG-UHFFFAOYSA-N
XLogP6.47
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.33
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
The IUPAC name of N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide (CID 127052227) is N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide.
What is the SMILES notation for N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
The canonical SMILES for N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide is CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(C)=O)cc3)c2)c(Cl)c1.
What is the InChIKey of N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
The InChIKey is YJEOZTLAYJJCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4/c1-3-22(30)27-16-10-19(24)23(20(25)11-16)31-17-8-9-21(29)18(12-17)14-4-6-15(7-5-14)26-13(2)28/h4-12,29H,3H2,1-2H3,(H,26,28)(H,27,30).
What are the key properties of N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide has a molecular weight of 459.33 g/mol, XLogP of 6.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-acetamidophenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide is sourced from PubChem (CID 127052227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).