2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate

C19H20ClNO4 — CID 46819617

IUPAC2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate
SMILESCC(CC(=O)OCCOc1cccc(Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C19H20ClNO4/c1-14(21-19(23)15-6-3-2-4-7-15)12-18(22)25-11-10-24-17-9-5-8-16(20)13-17/h2-9,13-14H,10-12H2,1H3,(H,21,23)
InChIKeyQWYRJBPFDAZRKU-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.47
Rot. Bonds8

About 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate

2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate (PubChem CID 46819617) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate
PubChem CID46819617
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate
SMILESCC(CC(=O)OCCOc1cccc(Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C19H20ClNO4/c1-14(21-19(23)15-6-3-2-4-7-15)12-18(22)25-11-10-24-17-9-5-8-16(20)13-17/h2-9,13-14H,10-12H2,1H3,(H,21,23)
InChIKeyQWYRJBPFDAZRKU-UHFFFAOYSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trichloropropyl 3-benzamidobutanoate
CID 54402612
3-[(3-ethoxybenzoyl)amino]butanoic acid
CID 119221439
methyl 3-benzamidobutanoate
CID 10857046
[2-(4-chlorophenyl)-2-oxoethyl] 3-benzamidobutanoate
CID 46819830
2-(4-chlorophenoxy)ethyl (2S)-2-benzamidopropanoate
CID 7571927
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-benzamidobutanoate
CID 55403327
(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
CID 104876454
2-oxopropyl 3-benzamidobutanoate
CID 46819800
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
N-[(2S)-4-oxo-4-(3-phenoxypropylamino)butan-2-yl]benzamide
CID 92844284
N-butan-2-yl-4-(2-phenoxyethoxy)benzamide
CID 17137407
3-(2-phenoxyethoxy)-N-(1-phenylethyl)benzamide
CID 4954951

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate (CID 46819617) is 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate is CC(CC(=O)OCCOc1cccc(Cl)c1)NC(=O)c1ccccc1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate?
The InChIKey is QWYRJBPFDAZRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-14(21-19(23)15-6-3-2-4-7-15)12-18(22)25-11-10-24-17-9-5-8-16(20)13-17/h2-9,13-14H,10-12H2,1H3,(H,21,23).
What are the key properties of 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate?
2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate has a molecular weight of 361.83 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 3-benzamidobutanoate is sourced from PubChem (CID 46819617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).