methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate

C32H39NO6 — CID 25198238

IUPACmethyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C32H39NO6/c1-33(20-19-25-9-5-4-6-10-25)31(34)24-27-11-15-28(16-12-27)38-21-7-8-22-39-29-17-13-26(23-30(29)36-2)14-18-32(35)37-3/h4-6,9-13,15-17,23H,7-8,14,18-22,24H2,1-3H3
InChIKeyWQHHLBAVBNLKNM-UHFFFAOYSA-N
MW533.67 g/mol
LogP5.28
Rot. Bonds16

About methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate

methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate (PubChem CID 25198238) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate
PubChem CID25198238
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Namemethyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C32H39NO6/c1-33(20-19-25-9-5-4-6-10-25)31(34)24-27-11-15-28(16-12-27)38-21-7-8-22-39-29-17-13-26(23-30(29)36-2)14-18-32(35)37-3/h4-6,9-13,15-17,23H,7-8,14,18-22,24H2,1-3H3
InChIKeyWQHHLBAVBNLKNM-UHFFFAOYSA-N
XLogP5.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate with MolForge

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Related Compounds

2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 10367746
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
2-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287977
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
2-(4-benzoylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 24979721
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 26826376
methyl 2-[2-methoxy-5-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]phenyl]acetate
CID 71043442
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 42695652
2-(4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 110287852
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoyl-methylamino]propanoate
CID 61031323
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate (CID 25198238) is methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)c(OC)c1.
What is the InChIKey of methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate?
The InChIKey is WQHHLBAVBNLKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO6/c1-33(20-19-25-9-5-4-6-10-25)31(34)24-27-11-15-28(16-12-27)38-21-7-8-22-39-29-17-13-26(23-30(29)36-2)14-18-32(35)37-3/h4-6,9-13,15-17,23H,7-8,14,18-22,24H2,1-3H3.
What are the key properties of methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate?
methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate has a molecular weight of 533.67 g/mol, XLogP of 5.28, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methoxy-4-[4-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]butoxy]phenyl]propanoate is sourced from PubChem (CID 25198238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).