[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate

C29H31NO7 — CID 134295825

IUPAC[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate
SMILESCOc1cccc(CCc2ccccc2OC(=O)CC(OC(=O)c2ccccc2OC(C)=O)N(C)C)c1
InChIInChI=1S/C29H31NO7/c1-20(31)35-26-15-8-6-13-24(26)29(33)37-27(30(2)3)19-28(32)36-25-14-7-5-11-22(25)17-16-21-10-9-12-23(18-21)34-4/h5-15,18,27H,16-17,19H2,1-4H3
InChIKeyZPJQJIJVROGSHM-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.45
Rot. Bonds11

About [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate

[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate (PubChem CID 134295825) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate
PubChem CID134295825
Molecular FormulaC29H31NO7
Molecular Weight505.57 g/mol
Exact Mass505.21
IUPAC Name[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate
SMILESCOc1cccc(CCc2ccccc2OC(=O)CC(OC(=O)c2ccccc2OC(C)=O)N(C)C)c1
InChIInChI=1S/C29H31NO7/c1-20(31)35-26-15-8-6-13-24(26)29(33)37-27(30(2)3)19-28(32)36-25-14-7-5-11-22(25)17-16-21-10-9-12-23(18-21)34-4/h5-15,18,27H,16-17,19H2,1-4H3
InChIKeyZPJQJIJVROGSHM-UHFFFAOYSA-N
XLogP4.45
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate
CID 135372229
2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 134285054
N-[2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 115191366
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 131874760
4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
CID 169437800
4-[1-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenyl]butan-2-yl]oxy-4-oxobutanoic acid
CID 25055169
(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
CID 134296045
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
CID 89125455
(3-propylphenyl) acetate
CID 44589271
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870856

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate?
The IUPAC name of [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate (CID 134295825) is [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate.
What is the SMILES notation for [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate?
The canonical SMILES for [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate is COc1cccc(CCc2ccccc2OC(=O)CC(OC(=O)c2ccccc2OC(C)=O)N(C)C)c1.
What is the InChIKey of [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate?
The InChIKey is ZPJQJIJVROGSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7/c1-20(31)35-26-15-8-6-13-24(26)29(33)37-27(30(2)3)19-28(32)36-25-14-7-5-11-22(25)17-16-21-10-9-12-23(18-21)34-4/h5-15,18,27H,16-17,19H2,1-4H3.
What are the key properties of [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate?
[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate has a molecular weight of 505.57 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate is sourced from PubChem (CID 134295825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).