N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide

C22H16Cl2N2O3 — CID 127051936

IUPACN-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C#N)c3)c2)c(Cl)c1
InChIInChI=1S/C22H16Cl2N2O3/c1-2-21(28)26-15-9-18(23)22(19(24)10-15)29-16-6-7-20(27)17(11-16)14-5-3-4-13(8-14)12-25/h3-11,27H,2H2,1H3,(H,26,28)
InChIKeyLJTFUNVUSLNKEV-UHFFFAOYSA-N
MW427.29 g/mol
LogP6.38
Rot. Bonds5

About N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide

N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide (PubChem CID 127051936) has the molecular formula C22H16Cl2N2O3 and a molecular weight of 427.29 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide
PubChem CID127051936
Molecular FormulaC22H16Cl2N2O3
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC NameN-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C#N)c3)c2)c(Cl)c1
InChIInChI=1S/C22H16Cl2N2O3/c1-2-21(28)26-15-9-18(23)22(19(24)10-15)29-16-6-7-20(27)17(11-16)14-5-3-4-13(8-14)12-25/h3-11,27H,2H2,1H3,(H,26,28)
InChIKeyLJTFUNVUSLNKEV-UHFFFAOYSA-N
XLogP6.38
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide?
The IUPAC name of N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide (CID 127051936) is N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide.
What is the SMILES notation for N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide?
The canonical SMILES for N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide is CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3cccc(C#N)c3)c2)c(Cl)c1.
What is the InChIKey of N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide?
The InChIKey is LJTFUNVUSLNKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3/c1-2-21(28)26-15-9-18(23)22(19(24)10-15)29-16-6-7-20(27)17(11-16)14-5-3-4-13(8-14)12-25/h3-11,27H,2H2,1H3,(H,26,28).
What are the key properties of N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide?
N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide has a molecular weight of 427.29 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[3-(3-cyanophenyl)-4-hydroxyphenoxy]phenyl]propanamide is sourced from PubChem (CID 127051936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).