7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid

C27H37NO6 — CID 138717267

IUPAC7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
SMILESCOc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCCCCC(=O)O)cc1
InChIInChI=1S/C27H37NO6/c1-28(2)19-24(34-27(31)12-6-4-5-11-26(29)30)20-33-25-10-8-7-9-22(25)16-13-21-14-17-23(32-3)18-15-21/h7-10,14-15,17-18,24H,4-6,11-13,16,19-20H2,1-3H3,(H,29,30)/t24-/m0/s1
InChIKeyPJQAYWZMHGPOCL-DEOSSOPVSA-N
MW471.59 g/mol
LogP4.37
Rot. Bonds16

About 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid

7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid (PubChem CID 138717267) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
PubChem CID138717267
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid
SMILESCOc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCCCCC(=O)O)cc1
InChIInChI=1S/C27H37NO6/c1-28(2)19-24(34-27(31)12-6-4-5-11-26(29)30)20-33-25-10-8-7-9-22(25)16-13-21-14-17-23(32-3)18-15-21/h7-10,14-15,17-18,24H,4-6,11-13,16,19-20H2,1-3H3,(H,29,30)/t24-/m0/s1
InChIKeyPJQAYWZMHGPOCL-DEOSSOPVSA-N
XLogP4.37
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid 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

6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 138717265
6-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid;6-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-6-oxohexanoic acid
CID 161271642
8-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-hydroxyoctanoic acid;8-[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid;8-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-8-oxooctanoic acid
CID 158658330
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] hexanoate
CID 138717362
[1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] pentanoate
CID 138717473
4-[1-(dimethylamino)-3-[2-[4-(4-methoxyphenyl)butyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 157430635
[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl] propanoate
CID 138717305
2-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-2-oxoacetic acid
CID 160583452
4-[1-(dimethylamino)-3-[2-[2-[4-(dimethylamino)phenyl]ethyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid;dihydrochloride
CID 3070709
(E)-4-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717295
(E)-4-[(2R)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-4-oxobut-2-enoic acid
CID 138717294
4-[1-(dimethylamino)-3-[2-[7-(3-methoxyphenyl)heptyl]phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 138717322

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid?
The IUPAC name of 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid (CID 138717267) is 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid.
What is the SMILES notation for 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid?
The canonical SMILES for 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid is COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid?
The InChIKey is PJQAYWZMHGPOCL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H37NO6/c1-28(2)19-24(34-27(31)12-6-4-5-11-26(29)30)20-33-25-10-8-7-9-22(25)16-13-21-14-17-23(32-3)18-15-21/h7-10,14-15,17-18,24H,4-6,11-13,16,19-20H2,1-3H3,(H,29,30)/t24-/m0/s1.
What are the key properties of 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid?
7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid has a molecular weight of 471.59 g/mol, XLogP of 4.37, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-(dimethylamino)-3-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxy-7-oxoheptanoic acid is sourced from PubChem (CID 138717267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).