N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide

C27H20Cl2N2O5 — CID 87573440

IUPACN-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide
SMILESO=C(CN(C(=O)c1ccccc1)c1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1)NO
InChIInChI=1S/C27H20Cl2N2O5/c28-22-13-19(31(16-25(33)30-35)27(34)18-9-5-2-6-10-18)14-23(29)26(22)36-20-11-12-24(32)21(15-20)17-7-3-1-4-8-17/h1-15,32,35H,16H2,(H,30,33)
InChIKeyFNDGKJGBJILHBR-UHFFFAOYSA-N
MW523.37 g/mol
LogP6.31
Rot. Bonds7

About N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide

N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide (PubChem CID 87573440) has the molecular formula C27H20Cl2N2O5 and a molecular weight of 523.37 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide
PubChem CID87573440
Molecular FormulaC27H20Cl2N2O5
Molecular Weight523.37 g/mol
Exact Mass522.07
IUPAC NameN-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide
SMILESO=C(CN(C(=O)c1ccccc1)c1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1)NO
InChIInChI=1S/C27H20Cl2N2O5/c28-22-13-19(31(16-25(33)30-35)27(34)18-9-5-2-6-10-18)14-23(29)26(22)36-20-11-12-24(32)21(15-20)17-7-3-1-4-8-17/h1-15,32,35H,16H2,(H,30,33)
InChIKeyFNDGKJGBJILHBR-UHFFFAOYSA-N
XLogP6.31
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide?
The IUPAC name of N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide (CID 87573440) is N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide.
What is the SMILES notation for N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide?
The canonical SMILES for N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide is O=C(CN(C(=O)c1ccccc1)c1cc(Cl)c(Oc2ccc(O)c(-c3ccccc3)c2)c(Cl)c1)NO.
What is the InChIKey of N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide?
The InChIKey is FNDGKJGBJILHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O5/c28-22-13-19(31(16-25(33)30-35)27(34)18-9-5-2-6-10-18)14-23(29)26(22)36-20-11-12-24(32)21(15-20)17-7-3-1-4-8-17/h1-15,32,35H,16H2,(H,30,33).
What are the key properties of N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide?
N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide has a molecular weight of 523.37 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 87573440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).