methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate

C17H16ClNO4 — CID 3741737

IUPACmethyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1ccc(NC(=O)CCCl)cc1
InChIInChI=1S/C17H16ClNO4/c1-22-17(21)14-4-2-3-5-15(14)23-13-8-6-12(7-9-13)19-16(20)10-11-18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyDWYVZNHCAZXNMS-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.83
Rot. Bonds6

About methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate

methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate (PubChem CID 3741737) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate
PubChem CID3741737
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namemethyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1ccc(NC(=O)CCCl)cc1
InChIInChI=1S/C17H16ClNO4/c1-22-17(21)14-4-2-3-5-15(14)23-13-8-6-12(7-9-13)19-16(20)10-11-18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyDWYVZNHCAZXNMS-UHFFFAOYSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate?
The IUPAC name of methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate (CID 3741737) is methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate.
What is the SMILES notation for methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate?
The canonical SMILES for methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate is COC(=O)c1ccccc1Oc1ccc(NC(=O)CCCl)cc1.
What is the InChIKey of methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate?
The InChIKey is DWYVZNHCAZXNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-22-17(21)14-4-2-3-5-15(14)23-13-8-6-12(7-9-13)19-16(20)10-11-18/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate?
methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate has a molecular weight of 333.77 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-chloropropanoylamino)phenoxy]benzoate is sourced from PubChem (CID 3741737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).