ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate

C32H30ClNO5 — CID 18626003

IUPACethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1)Oc1ccccc1
InChIInChI=1S/C32H30ClNO5/c1-2-37-32(36)30(39-29-6-4-3-5-7-29)22-23-8-18-28(19-9-23)38-21-20-34-31(35)26-12-10-24(11-13-26)25-14-16-27(33)17-15-25/h3-19,30H,2,20-22H2,1H3,(H,34,35)
InChIKeyHZODGWLZKLEUIS-UHFFFAOYSA-N
MW544.05 g/mol
LogP6.37
Rot. Bonds12

About ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate

ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate (PubChem CID 18626003) has the molecular formula C32H30ClNO5 and a molecular weight of 544.05 g/mol. Its IUPAC name is ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate
PubChem CID18626003
Molecular FormulaC32H30ClNO5
Molecular Weight544.05 g/mol
Exact Mass543.18
IUPAC Nameethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1)Oc1ccccc1
InChIInChI=1S/C32H30ClNO5/c1-2-37-32(36)30(39-29-6-4-3-5-7-29)22-23-8-18-28(19-9-23)38-21-20-34-31(35)26-12-10-24(11-13-26)25-14-16-27(33)17-15-25/h3-19,30H,2,20-22H2,1H3,(H,34,35)
InChIKeyHZODGWLZKLEUIS-UHFFFAOYSA-N
XLogP6.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 56.37
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

ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate
CID 18625864
2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid
CID 10347504
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711
ethyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097624
ethyl 4-phenoxy-2-[[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]methyl]butanoate
CID 18625702
ethyl 2-[[4-[2-[[4-(4-hydroxyphenyl)benzoyl]amino]ethoxy]phenyl]methyl]hexanoate
CID 18625857
ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate
CID 125467568
ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 18625947
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085
ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69176932
methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate?
The IUPAC name of ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate (CID 18626003) is ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate?
The canonical SMILES for ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate is CCOC(=O)C(Cc1ccc(OCCNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1)Oc1ccccc1.
What is the InChIKey of ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate?
The InChIKey is HZODGWLZKLEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO5/c1-2-37-32(36)30(39-29-6-4-3-5-7-29)22-23-8-18-28(19-9-23)38-21-20-34-31(35)26-12-10-24(11-13-26)25-14-16-27(33)17-15-25/h3-19,30H,2,20-22H2,1H3,(H,34,35).
What are the key properties of ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate?
ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate has a molecular weight of 544.05 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate is sourced from PubChem (CID 18626003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).