2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate

C17H16ClNO5 — CID 18092671

IUPAC2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H16ClNO5/c18-13-2-1-3-15(10-13)22-8-9-23-17(21)12-4-6-14(7-5-12)24-11-16(19)20/h1-7,10H,8-9,11H2,(H2,19,20)
InChIKeyPKFNUGIDZPWNAH-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.44
Rot. Bonds8

About 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate

2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 18092671) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID18092671
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC Name2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H16ClNO5/c18-13-2-1-3-15(10-13)22-8-9-23-17(21)12-4-6-14(7-5-12)24-11-16(19)20/h1-7,10H,8-9,11H2,(H2,19,20)
InChIKeyPKFNUGIDZPWNAH-UHFFFAOYSA-N
XLogP2.44
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092693
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-chlorobenzoate
CID 17151501
2-(3-chlorophenoxy)ethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 8850253
3-(3-chlorophenoxy)propanamide
CID 23512799
2-phenoxyethyl 3-[2-(4-chlorophenoxy)acetyl]oxybenzoate
CID 17161814
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
propyl 4-[[2-[2-(3-chlorophenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7803729
2-(3-chlorophenoxy)ethyl 3-(cyclopropylsulfamoyl)benzoate
CID 55475628
hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
CID 19165925
(3,4-dichlorophenyl)methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092678
methyl 4-[[[2-(3-chlorophenoxy)acetyl]amino]methyl]benzoate
CID 7688183
2-amino-4-(3-chlorophenoxy)butanamide
CID 174561608

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate (CID 18092671) is 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1ccc(C(=O)OCCOc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is PKFNUGIDZPWNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c18-13-2-1-3-15(10-13)22-8-9-23-17(21)12-4-6-14(7-5-12)24-11-16(19)20/h1-7,10H,8-9,11H2,(H2,19,20).
What are the key properties of 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate?
2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 349.77 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 18092671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).