N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide

C16H13Cl3N2O4 — CID 112842248

IUPACN-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide
SMILESNC(=O)CCOc1ccc(NC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C16H13Cl3N2O4/c17-10-7-11(18)15(23)13(14(10)19)16(24)21-8-1-3-9(4-2-8)25-6-5-12(20)22/h1-4,7,23H,5-6H2,(H2,20,22)(H,21,24)
InChIKeyTXPPOLVWFFSMDO-UHFFFAOYSA-N
MW403.65 g/mol
LogP3.86
Rot. Bonds6

About N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide

N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide (PubChem CID 112842248) has the molecular formula C16H13Cl3N2O4 and a molecular weight of 403.65 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide
PubChem CID112842248
Molecular FormulaC16H13Cl3N2O4
Molecular Weight403.65 g/mol
Exact Mass401.99
IUPAC NameN-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide
SMILESNC(=O)CCOc1ccc(NC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C16H13Cl3N2O4/c17-10-7-11(18)15(23)13(14(10)19)16(24)21-8-1-3-9(4-2-8)25-6-5-12(20)22/h1-4,7,23H,5-6H2,(H2,20,22)(H,21,24)
InChIKeyTXPPOLVWFFSMDO-UHFFFAOYSA-N
XLogP3.86
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide?
The IUPAC name of N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide (CID 112842248) is N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide.
What is the SMILES notation for N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide?
The canonical SMILES for N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide is NC(=O)CCOc1ccc(NC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)cc1.
What is the InChIKey of N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide?
The InChIKey is TXPPOLVWFFSMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O4/c17-10-7-11(18)15(23)13(14(10)19)16(24)21-8-1-3-9(4-2-8)25-6-5-12(20)22/h1-4,7,23H,5-6H2,(H2,20,22)(H,21,24).
What are the key properties of N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide?
N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide has a molecular weight of 403.65 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-oxopropoxy)phenyl]-2,3,5-trichloro-6-hydroxybenzamide is sourced from PubChem (CID 112842248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).