ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate

C25H26ClNO3 — CID 54448458

IUPACethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CC)Cc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C25H26ClNO3/c1-3-27(23-13-10-20(11-14-23)25(28)29-4-2)17-21-16-22(26)12-15-24(21)30-18-19-8-6-5-7-9-19/h5-16H,3-4,17-18H2,1-2H3
InChIKeyWTGCLCUZJSWMPT-UHFFFAOYSA-N
MW423.94 g/mol
LogP6.12
Rot. Bonds9

About ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate

ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate (PubChem CID 54448458) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate
PubChem CID54448458
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Nameethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N(CC)Cc2cc(Cl)ccc2OCc2ccccc2)cc1
InChIInChI=1S/C25H26ClNO3/c1-3-27(23-13-10-20(11-14-23)25(28)29-4-2)17-21-16-22(26)12-15-24(21)30-18-19-8-6-5-7-9-19/h5-16H,3-4,17-18H2,1-2H3
InChIKeyWTGCLCUZJSWMPT-UHFFFAOYSA-N
XLogP6.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 143249319
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
ethyl 2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-oxazole-4-carboxylate
CID 59786538
ethyl 3-[(4-chlorophenyl)methoxy]-4-methoxybenzoate
CID 91681694
4-[(5-bromo-2-phenylmethoxyphenyl)methyl-ethylamino]-3-ethoxybenzoic acid
CID 22105519
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
5-chloro-N,N-diethyl-2-phenylmethoxybenzamide
CID 8799985

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate?
The IUPAC name of ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate (CID 54448458) is ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate.
What is the SMILES notation for ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate?
The canonical SMILES for ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate is CCOC(=O)c1ccc(N(CC)Cc2cc(Cl)ccc2OCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate?
The InChIKey is WTGCLCUZJSWMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-3-27(23-13-10-20(11-14-23)25(28)29-4-2)17-21-16-22(26)12-15-24(21)30-18-19-8-6-5-7-9-19/h5-16H,3-4,17-18H2,1-2H3.
What are the key properties of ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate?
ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate has a molecular weight of 423.94 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-2-phenylmethoxyphenyl)methyl-ethylamino]benzoate is sourced from PubChem (CID 54448458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).