ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride

C43H39ClN2O6 — CID 70301170

IUPACethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(-c3ccc(OCC(=O)OCC)cc3)n2)cc1.Cl
InChIInChI=1S/C43H38N2O6.ClH/c1-3-48-42(46)29-50-38-23-17-32(18-24-38)40-27-34(28-41(44-40)33-19-25-39(26-20-33)51-30-43(47)49-4-2)31-15-21-37(22-16-31)45(35-11-7-5-8-12-35)36-13-9-6-10-14-36;/h5-28H,3-4,29-30H2,1-2H3;1H
InChIKeyURXIIXYQPMGWRP-UHFFFAOYSA-N
MW715.25 g/mol
LogP9.86
Rot. Bonds14

About ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride

ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride (PubChem CID 70301170) has the molecular formula C43H39ClN2O6 and a molecular weight of 715.25 g/mol. Its IUPAC name is ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride
PubChem CID70301170
Molecular FormulaC43H39ClN2O6
Molecular Weight715.25 g/mol
Exact Mass714.25
IUPAC Nameethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride
SMILESCCOC(=O)COc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(-c3ccc(OCC(=O)OCC)cc3)n2)cc1.Cl
InChIInChI=1S/C43H38N2O6.ClH/c1-3-48-42(46)29-50-38-23-17-32(18-24-38)40-27-34(28-41(44-40)33-19-25-39(26-20-33)51-30-43(47)49-4-2)31-15-21-37(22-16-31)45(35-11-7-5-8-12-35)36-13-9-6-10-14-36;/h5-28H,3-4,29-30H2,1-2H3;1H
InChIKeyURXIIXYQPMGWRP-UHFFFAOYSA-N
XLogP9.86
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.25
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[6-[4-(carboxymethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetic acid
CID 19366355
2-[4-(N-[4-[4-(N-[4-(carboxymethoxy)phenyl]anilino)phenyl]phenyl]anilino)phenoxy]acetic acid
CID 102587627
N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 142449412
N-[4-[2-(4-ethoxyphenyl)-6-(4-fluorophenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 142449414
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
CID 20605378
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 2-(N-[2-[2-(4-propanoylphenoxy)acetyl]oxyacetyl]anilino)acetate
CID 55318197
[2-(N-methylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2365643
ethyl 2-[2-(6-hydroxynaphthalen-2-yl)-6-phenylpyrimidin-4-yl]oxyacetate
CID 135932177
(4-phenylphenyl) 2-(4-ethoxyphenoxy)acetate
CID 19177827
2-(4-methylphenoxy)-N-(4-methylphenyl)-N-phenylacetamide
CID 70115450
ethyl 2-[2-[6-(2-chloroethoxy)naphthalen-2-yl]-6-phenylpyrimidin-4-yl]oxyacetate
CID 91990722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride (CID 70301170) is ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride is CCOC(=O)COc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc(-c3ccc(OCC(=O)OCC)cc3)n2)cc1.Cl.
What is the InChIKey of ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride?
The InChIKey is URXIIXYQPMGWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N2O6.ClH/c1-3-48-42(46)29-50-38-23-17-32(18-24-38)40-27-34(28-41(44-40)33-19-25-39(26-20-33)51-30-43(47)49-4-2)31-15-21-37(22-16-31)45(35-11-7-5-8-12-35)36-13-9-6-10-14-36;/h5-28H,3-4,29-30H2,1-2H3;1H.
What are the key properties of ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride?
ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride has a molecular weight of 715.25 g/mol, XLogP of 9.86, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-[4-(2-ethoxy-2-oxoethoxy)phenyl]-4-[4-(N-phenylanilino)phenyl]-2-pyridinyl]phenoxy]acetate;hydrochloride is sourced from PubChem (CID 70301170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).