methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate

C26H35FO4 — CID 25123939

IUPACmethyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate
SMILESCCCCOc1cc(CC(C)C(=O)OC)ccc1CCCc1ccc(OCC)c(F)c1
InChIInChI=1S/C26H35FO4/c1-5-7-15-31-25-18-21(16-19(3)26(28)29-4)11-13-22(25)10-8-9-20-12-14-24(30-6-2)23(27)17-20/h11-14,17-19H,5-10,15-16H2,1-4H3
InChIKeyNSYCJGOQMTTXRZ-UHFFFAOYSA-N
MW430.56 g/mol
LogP5.93
Rot. Bonds13

About methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate

methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate (PubChem CID 25123939) has the molecular formula C26H35FO4 and a molecular weight of 430.56 g/mol. Its IUPAC name is methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate
PubChem CID25123939
Molecular FormulaC26H35FO4
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Namemethyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate
SMILESCCCCOc1cc(CC(C)C(=O)OC)ccc1CCCc1ccc(OCC)c(F)c1
InChIInChI=1S/C26H35FO4/c1-5-7-15-31-25-18-21(16-19(3)26(28)29-4)11-13-22(25)10-8-9-20-12-14-24(30-6-2)23(27)17-20/h11-14,17-19H,5-10,15-16H2,1-4H3
InChIKeyNSYCJGOQMTTXRZ-UHFFFAOYSA-N
XLogP5.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

methyl 3-[4-[3-(4-acetamidophenyl)propyl]-3-(2-methoxyethoxy)phenyl]-2-methylpropanoate
CID 25123612
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
ethyl 3-(4-butoxy-3,5-difluorophenyl)-2-methylpropanoate
CID 70643369
5-(4-ethoxy-3-fluorophenyl)pentan-2-amine
CID 116925039
2-amino-5-(4-ethoxy-3-fluorophenyl)pentanoic acid
CID 115005524
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
1-(3-fluoro-4-hexoxyphenyl)propan-2-amine
CID 107693191
1-(3-fluoro-4-nonoxyphenyl)propan-2-amine
CID 107693028
2-amino-N-[(4-ethoxy-3-fluorophenyl)methyl]propanamide
CID 115152372
4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine
CID 116924857
2-(4-butoxy-3-ethoxyphenyl)ethanamine
CID 20982697
ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate
CID 154533761

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate (CID 25123939) is methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate is CCCCOc1cc(CC(C)C(=O)OC)ccc1CCCc1ccc(OCC)c(F)c1.
What is the InChIKey of methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate?
The InChIKey is NSYCJGOQMTTXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FO4/c1-5-7-15-31-25-18-21(16-19(3)26(28)29-4)11-13-22(25)10-8-9-20-12-14-24(30-6-2)23(27)17-20/h11-14,17-19H,5-10,15-16H2,1-4H3.
What are the key properties of methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate?
methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate has a molecular weight of 430.56 g/mol, XLogP of 5.93, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-butoxy-4-[3-(4-ethoxy-3-fluorophenyl)propyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 25123939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).