methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate

C25H33NO5 — CID 25123612

IUPACmethyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate
SMILESCOCCOc1cc(CC(C)C(=O)OC)ccc1CCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H33NO5/c1-18(25(28)30-4)16-21-8-11-22(24(17-21)31-15-14-29-3)7-5-6-20-9-12-23(13-10-20)26-19(2)27/h8-13,17-18H,5-7,14-16H2,1-4H3,(H,26,27)
InChIKeyKDYAOIHQVNRLCL-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.20
Rot. Bonds12

About methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate

methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate (PubChem CID 25123612) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate
PubChem CID25123612
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Namemethyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate
SMILESCOCCOc1cc(CC(C)C(=O)OC)ccc1CCCc1ccc(NC(C)=O)cc1
InChIInChI=1S/C25H33NO5/c1-18(25(28)30-4)16-21-8-11-22(24(17-21)31-15-14-29-3)7-5-6-20-9-12-23(13-10-20)26-19(2)27/h8-13,17-18H,5-7,14-16H2,1-4H3,(H,26,27)
InChIKeyKDYAOIHQVNRLCL-UHFFFAOYSA-N
XLogP4.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate
CID 25123939
methyl 2-amino-3-[3-methoxy-4-(2-methoxyethoxy)phenyl]propanoate
CID 170884561
N-(4-acetamidophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110423899
2-(4-butylphenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 55624153
N-[2-(4-acetamidophenyl)ethyl]-2-amino-3-methoxypropanamide
CID 120989107
N-[4-[3-(methoxyamino)propyl]phenyl]acetamide
CID 86619588
1-(bromomethyl)-4-ethyl-2-(2-methoxyethoxy)benzene
CID 18941608
N-[4-[(2-methoxyethoxyamino)methyl]phenyl]acetamide
CID 82711615
3-[4-(3-methoxypropyl)phenyl]-2-methylpropanoic acid
CID 115112833
methyl (2R)-2-[(4-butylphenyl)carbamoylamino]propanoate
CID 7660335
ethane;methyl 3-amino-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]butanoate
CID 145356356
2-(2,4-dichlorophenoxy)ethyl 2-(4-acetamidophenyl)acetate
CID 8610773

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate (CID 25123612) is methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate is COCCOc1cc(CC(C)C(=O)OC)ccc1CCCc1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate?
The InChIKey is KDYAOIHQVNRLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-18(25(28)30-4)16-21-8-11-22(24(17-21)31-15-14-29-3)7-5-6-20-9-12-23(13-10-20)26-19(2)27/h8-13,17-18H,5-7,14-16H2,1-4H3,(H,26,27).
What are the key properties of methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate?
methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate has a molecular weight of 427.54 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate is sourced from PubChem (CID 25123612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).