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

C23H19Cl2NO4 — CID 127052228

IUPACN-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(C)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C23H19Cl2NO4/c1-3-22(29)26-16-10-19(24)23(20(25)11-16)30-17-8-9-21(28)18(12-17)15-6-4-14(5-7-15)13(2)27/h4-12,28H,3H2,1-2H3,(H,26,29)
InChIKeyCOJUHWBCRGCTDL-UHFFFAOYSA-N
MW444.31 g/mol
LogP6.71
Rot. Bonds6

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

N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide (PubChem CID 127052228) has the molecular formula C23H19Cl2NO4 and a molecular weight of 444.31 g/mol. Its IUPAC name is N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
PubChem CID127052228
Molecular FormulaC23H19Cl2NO4
Molecular Weight444.31 g/mol
Exact Mass443.07
IUPAC NameN-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(C)=O)cc3)c2)c(Cl)c1
InChIInChI=1S/C23H19Cl2NO4/c1-3-22(29)26-16-10-19(24)23(20(25)11-16)30-17-8-9-21(28)18(12-17)15-6-4-14(5-7-15)13(2)27/h4-12,28H,3H2,1-2H3,(H,26,29)
InChIKeyCOJUHWBCRGCTDL-UHFFFAOYSA-N
XLogP6.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.31
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
The IUPAC name of N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide (CID 127052228) is N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide.
What is the SMILES notation for N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
The canonical SMILES for N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide is CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(C)=O)cc3)c2)c(Cl)c1.
What is the InChIKey of N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
The InChIKey is COJUHWBCRGCTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO4/c1-3-22(29)26-16-10-19(24)23(20(25)11-16)30-17-8-9-21(28)18(12-17)15-6-4-14(5-7-15)13(2)27/h4-12,28H,3H2,1-2H3,(H,26,29).
What are the key properties of N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide?
N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide has a molecular weight of 444.31 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide is sourced from PubChem (CID 127052228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).