[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate

C24H31NO7 — CID 67439644

IUPAC[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C(O)CNCC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C24H31NO7/c1-24(2,3)32-23(28)15-25-14-19(26)17-7-9-18(10-8-17)31-22(27)13-16-6-11-20(29-4)21(12-16)30-5/h6-12,19,25-26H,13-15H2,1-5H3
InChIKeyFAKAFJTVAZAZLC-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.82
Rot. Bonds10

About [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate

[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 67439644) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID67439644
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C(O)CNCC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C24H31NO7/c1-24(2,3)32-23(28)15-25-14-19(26)17-7-9-18(10-8-17)31-22(27)13-16-6-11-20(29-4)21(12-16)30-5/h6-12,19,25-26H,13-15H2,1-5H3
InChIKeyFAKAFJTVAZAZLC-UHFFFAOYSA-N
XLogP2.82
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(3,4-dimethoxyphenyl)ethylamino]acetate
CID 14036483
[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 3-(2-fluorophenyl)propanoate
CID 67441080
tert-butyl 2-[[2-(4-bromophenyl)-2-hydroxyethyl]amino]acetate
CID 101043581
(7-methoxynaphthalen-2-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 27846226
1-(3,4-dimethoxyphenyl)-4-hydroxy-4-(4-methoxyphenyl)butan-2-one
CID 10449310
(2S)-2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301724
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 49090041
tert-butyl 2-[(3-hydroxy-4-methoxyphenyl)methylamino]acetate
CID 79003996
2-(3,4-dimethoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82725203
tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate
CID 66741733
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 47005175
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate
CID 67439787

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate (CID 67439644) is [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(C(O)CNCC(=O)OC(C)(C)C)cc2)cc1OC.
What is the InChIKey of [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is FAKAFJTVAZAZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7/c1-24(2,3)32-23(28)15-25-14-19(26)17-7-9-18(10-8-17)31-22(27)13-16-6-11-20(29-4)21(12-16)30-5/h6-12,19,25-26H,13-15H2,1-5H3.
What are the key properties of [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate?
[4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 445.51 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 67439644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).