ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate

C26H28ClNO3 — CID 14368687

IUPACethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1Cc1ccc(CCNCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H28ClNO3/c1-2-31-26(30)24-9-4-3-6-21(24)16-20-12-10-19(11-13-20)14-15-28-18-25(29)22-7-5-8-23(27)17-22/h3-13,17,25,28-29H,2,14-16,18H2,1H3
InChIKeyVYOZUBWWOQHMJC-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.97
Rot. Bonds10

About ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate

ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate (PubChem CID 14368687) has the molecular formula C26H28ClNO3 and a molecular weight of 437.97 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate
PubChem CID14368687
Molecular FormulaC26H28ClNO3
Molecular Weight437.97 g/mol
Exact Mass437.18
IUPAC Nameethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1Cc1ccc(CCNCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H28ClNO3/c1-2-31-26(30)24-9-4-3-6-21(24)16-20-12-10-19(11-13-20)14-15-28-18-25(29)22-7-5-8-23(27)17-22/h3-13,17,25,28-29H,2,14-16,18H2,1H3
InChIKeyVYOZUBWWOQHMJC-UHFFFAOYSA-N
XLogP4.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate with MolForge

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Related Compounds

2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
ethyl 6-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylpyridine-3-carboxylate
CID 91186396
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658
[2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate
CID 67847911
ethyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-methylphenoxy]acetate
CID 91057604
ethyl 2-[[3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylbenzoyl]amino]acetate
CID 90802271
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonyl-2-(methylamino)benzoic acid
CID 10458239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate?
The IUPAC name of ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate (CID 14368687) is ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate.
What is the SMILES notation for ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate?
The canonical SMILES for ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate is CCOC(=O)c1ccccc1Cc1ccc(CCNCC(O)c2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate?
The InChIKey is VYOZUBWWOQHMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO3/c1-2-31-26(30)24-9-4-3-6-21(24)16-20-12-10-19(11-13-20)14-15-28-18-25(29)22-7-5-8-23(27)17-22/h3-13,17,25,28-29H,2,14-16,18H2,1H3.
What are the key properties of ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate?
ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate has a molecular weight of 437.97 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate is sourced from PubChem (CID 14368687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).