ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate

C23H28ClNO5 — CID 68880285

IUPACethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2OCCOC(C)C)cc1
InChIInChI=1S/C23H28ClNO5/c1-5-28-23(27)18-8-6-17(7-9-18)16(4)25-22(26)20-14-19(24)10-11-21(20)30-13-12-29-15(2)3/h6-11,14-16H,5,12-13H2,1-4H3,(H,25,26)/t16-/m0/s1
InChIKeyWKUNYYBYTNZVIR-INIZCTEOSA-N
MW433.93 g/mol
LogP4.81
Rot. Bonds10

About ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate

ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate (PubChem CID 68880285) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate
PubChem CID68880285
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Nameethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2OCCOC(C)C)cc1
InChIInChI=1S/C23H28ClNO5/c1-5-28-23(27)18-8-6-17(7-9-18)16(4)25-22(26)20-14-19(24)10-11-21(20)30-13-12-29-15(2)3/h6-11,14-16H,5,12-13H2,1-4H3,(H,25,26)/t16-/m0/s1
InChIKeyWKUNYYBYTNZVIR-INIZCTEOSA-N
XLogP4.81
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 54.81
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

N-[(1S)-1-(4-chlorophenyl)ethyl]-3,4-diethoxybenzamide
CID 8751607
5-chloro-2-(3-methylbutoxy)-N-[(1S)-1-phenylethyl]benzamide
CID 141125104
4-[(1S)-1-[[2-[(2-aminophenyl)methoxy]-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 70328500
2,5-dichloro-N-[1-(4-ethoxyphenyl)ethyl]benzamide
CID 16580047
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-methoxybenzamide
CID 43297510
2-bromo-5-chloro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 78890426
methyl 4-[(1S)-1-[[5-chloro-2-[(5-fluoro-2-pyridinyl)oxy]benzoyl]amino]ethyl]benzoate
CID 69415880
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
5-chloro-2-[2-(2-fluorophenyl)ethoxy]-N-[(1S)-1-phenylethyl]benzamide
CID 141125141
2-(2-acetyl-4-chlorophenoxy)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 7167630
N-[1-(4-chlorophenyl)ethyl]-3-methoxy-4-methylbenzamide
CID 134013068
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate?
The IUPAC name of ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate (CID 68880285) is ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate is CCOC(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)ccc2OCCOC(C)C)cc1.
What is the InChIKey of ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate?
The InChIKey is WKUNYYBYTNZVIR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28ClNO5/c1-5-28-23(27)18-8-6-17(7-9-18)16(4)25-22(26)20-14-19(24)10-11-21(20)30-13-12-29-15(2)3/h6-11,14-16H,5,12-13H2,1-4H3,(H,25,26)/t16-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate?
ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate has a molecular weight of 433.93 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-[[5-chloro-2-(2-propan-2-yloxyethoxy)benzoyl]amino]ethyl]benzoate is sourced from PubChem (CID 68880285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).