2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate

C30H37NO7 — CID 69423020

IUPAC2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
SMILESCOc1cc(OCCCOc2ccc(Oc3ccccc3)cc2)ccc1CC(OC)C(=O)OCCN(C)C
InChIInChI=1S/C30H37NO7/c1-31(2)17-20-37-30(32)29(34-4)21-23-11-12-27(22-28(23)33-3)36-19-8-18-35-24-13-15-26(16-14-24)38-25-9-6-5-7-10-25/h5-7,9-16,22,29H,8,17-21H2,1-4H3
InChIKeyFLZYBHURKQRCHY-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.00
Rot. Bonds16

About 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate

2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate (PubChem CID 69423020) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
PubChem CID69423020
Molecular FormulaC30H37NO7
Molecular Weight523.63 g/mol
Exact Mass523.26
IUPAC Name2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
SMILESCOc1cc(OCCCOc2ccc(Oc3ccccc3)cc2)ccc1CC(OC)C(=O)OCCN(C)C
InChIInChI=1S/C30H37NO7/c1-31(2)17-20-37-30(32)29(34-4)21-23-11-12-27(22-28(23)33-3)36-19-8-18-35-24-13-15-26(16-14-24)38-25-9-6-5-7-10-25/h5-7,9-16,22,29H,8,17-21H2,1-4H3
InChIKeyFLZYBHURKQRCHY-UHFFFAOYSA-N
XLogP5.00
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate with MolForge

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Related Compounds

sodium;2-(dimethylamino)ethyl (2S)-2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate;methane
CID 162075299
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
methyl 2-methoxy-3-[2-methoxy-4-[3-[4-[4-(2-methylpropyl)phenyl]phenoxy]propoxy]phenyl]propanoate
CID 91458204
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
[4-methoxy-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62936765
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]-3-prop-2-enylphenyl]propanoic acid
CID 18443418
4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride
CID 170892521
3-[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]propyl 3-oxobutanoate
CID 174647024
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
2-phenoxyethyl 3-amino-2-methoxypropanoate
CID 114144555
ethane;1-ethyl-2-methoxy-4-phenoxybenzene;propane
CID 142071231
2-butoxy-3-(2,4-dimethoxyphenyl)propanoic acid
CID 133241148

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate (CID 69423020) is 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate is COc1cc(OCCCOc2ccc(Oc3ccccc3)cc2)ccc1CC(OC)C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
The InChIKey is FLZYBHURKQRCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO7/c1-31(2)17-20-37-30(32)29(34-4)21-23-11-12-27(22-28(23)33-3)36-19-8-18-35-24-13-15-26(16-14-24)38-25-9-6-5-7-10-25/h5-7,9-16,22,29H,8,17-21H2,1-4H3.
What are the key properties of 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate?
2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate has a molecular weight of 523.63 g/mol, XLogP of 5.00, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-methoxy-3-[2-methoxy-4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate is sourced from PubChem (CID 69423020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).