[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate

C28H30ClNO6 — CID 174622834

IUPAC[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate
SMILESCCN(Cc1ccccc1-c1cc(COC(C)=O)cc(OC)c1OC)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C28H30ClNO6/c1-5-30(28(32)36-17-20-10-12-23(29)13-11-20)16-22-8-6-7-9-24(22)25-14-21(18-35-19(2)31)15-26(33-3)27(25)34-4/h6-15H,5,16-18H2,1-4H3
InChIKeyOQDALRDCYBKCPI-UHFFFAOYSA-N
MW512.00 g/mol
LogP6.25
Rot. Bonds10

About [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate

[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate (PubChem CID 174622834) has the molecular formula C28H30ClNO6 and a molecular weight of 512.00 g/mol. Its IUPAC name is [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate.

Molecular Properties

Compound Name[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate
PubChem CID174622834
Molecular FormulaC28H30ClNO6
Molecular Weight512.00 g/mol
Exact Mass511.18
IUPAC Name[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate
SMILESCCN(Cc1ccccc1-c1cc(COC(C)=O)cc(OC)c1OC)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C28H30ClNO6/c1-5-30(28(32)36-17-20-10-12-23(29)13-11-20)16-22-8-6-7-9-24(22)25-14-21(18-35-19(2)31)15-26(33-3)27(25)34-4/h6-15H,5,16-18H2,1-4H3
InChIKeyOQDALRDCYBKCPI-UHFFFAOYSA-N
XLogP6.25
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.00
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate with MolForge

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Related Compounds

[2-[6-(acetyloxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methyl acetate
CID 44579021
2-chloro-N-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 166424223
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 34713855
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
2-[3-[2-[[ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-5-methoxyphenyl]-4-methoxyphenyl]acetic acid
CID 58148974
[5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate
CID 174607882
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58149212
methyl 2-[3-[2-[[ethyl-[(2-iodophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 70985606
[3-(2,3-dimethoxyphenyl)phenyl]methyl acetate
CID 175266062
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-methylphenyl]phenyl]acetic acid
CID 58149108
(3,4-dimethoxyphenyl)methyl 2-[2-[2-[2-[(3,4-dimethoxyphenyl)methoxy]-2-oxoethyl]phenyl]phenyl]acetate
CID 24764052

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate?
The IUPAC name of [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate (CID 174622834) is [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate.
What is the SMILES notation for [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate?
The canonical SMILES for [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate is CCN(Cc1ccccc1-c1cc(COC(C)=O)cc(OC)c1OC)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate?
The InChIKey is OQDALRDCYBKCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO6/c1-5-30(28(32)36-17-20-10-12-23(29)13-11-20)16-22-8-6-7-9-24(22)25-14-21(18-35-19(2)31)15-26(33-3)27(25)34-4/h6-15H,5,16-18H2,1-4H3.
What are the key properties of [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate?
[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate has a molecular weight of 512.00 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate is sourced from PubChem (CID 174622834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).