N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide

C21H17Cl2NO3 — CID 122414020

IUPACN-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO3/c1-2-20(26)24-14-10-17(22)21(18(23)11-14)27-15-8-9-19(25)16(12-15)13-6-4-3-5-7-13/h3-12,25H,2H2,1H3,(H,24,26)
InChIKeyVKSYUMFYLMGJOE-UHFFFAOYSA-N
MW402.28 g/mol
LogP6.51
Rot. Bonds5

About N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide

N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide (PubChem CID 122414020) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide
PubChem CID122414020
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC NameN-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide
SMILESCCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO3/c1-2-20(26)24-14-10-17(22)21(18(23)11-14)27-15-8-9-19(25)16(12-15)13-6-4-3-5-7-13/h3-12,25H,2H2,1H3,(H,24,26)
InChIKeyVKSYUMFYLMGJOE-UHFFFAOYSA-N
XLogP6.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide?
The IUPAC name of N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide (CID 122414020) is N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide.
What is the SMILES notation for N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide?
The canonical SMILES for N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide is CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1.
What is the InChIKey of N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide?
The InChIKey is VKSYUMFYLMGJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-2-20(26)24-14-10-17(22)21(18(23)11-14)27-15-8-9-19(25)16(12-15)13-6-4-3-5-7-13/h3-12,25H,2H2,1H3,(H,24,26).
What are the key properties of N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide?
N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide has a molecular weight of 402.28 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]propanamide is sourced from PubChem (CID 122414020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).