3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide

C23H26FNO6 — CID 141394588

IUPAC3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide
SMILESC=CC(COCCOCCOc1ccc(C(=O)c2cccc(C(N)=O)c2)cc1)OCF
InChIInChI=1S/C23H26FNO6/c1-2-20(31-16-24)15-29-11-10-28-12-13-30-21-8-6-17(7-9-21)22(26)18-4-3-5-19(14-18)23(25)27/h2-9,14,20H,1,10-13,15-16H2,(H2,25,27)
InChIKeyRTBAUKJYIPQDKR-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.93
Rot. Bonds15

About 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide

3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide (PubChem CID 141394588) has the molecular formula C23H26FNO6 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide.

Molecular Properties

Compound Name3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide
PubChem CID141394588
Molecular FormulaC23H26FNO6
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide
SMILESC=CC(COCCOCCOc1ccc(C(=O)c2cccc(C(N)=O)c2)cc1)OCF
InChIInChI=1S/C23H26FNO6/c1-2-20(31-16-24)15-29-11-10-28-12-13-30-21-8-6-17(7-9-21)22(26)18-4-3-5-19(14-18)23(25)27/h2-9,14,20H,1,10-13,15-16H2,(H2,25,27)
InChIKeyRTBAUKJYIPQDKR-UHFFFAOYSA-N
XLogP2.93
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 141444008
4-[2-(2-aminoethoxy)ethoxy]benzamide
CID 82146872
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
4-[2-(2-chloroethoxy)ethoxy]benzamide
CID 63664208
4-[2-(2-hydroxyethoxy)ethoxy]benzamide
CID 61076061
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-(4-prop-2-ynoxyphenyl)methanone
CID 131801564
[4-[2-(3-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717731
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
[4-[2-(4-bromophenoxy)ethoxy]phenyl]-phenylmethanone
CID 7717760
3-(5-butoxypentoxy)benzamide
CID 71713772
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide?
The IUPAC name of 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide (CID 141394588) is 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide.
What is the SMILES notation for 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide?
The canonical SMILES for 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide is C=CC(COCCOCCOc1ccc(C(=O)c2cccc(C(N)=O)c2)cc1)OCF.
What is the InChIKey of 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide?
The InChIKey is RTBAUKJYIPQDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO6/c1-2-20(31-16-24)15-29-11-10-28-12-13-30-21-8-6-17(7-9-21)22(26)18-4-3-5-19(14-18)23(25)27/h2-9,14,20H,1,10-13,15-16H2,(H2,25,27).
What are the key properties of 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide?
3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide has a molecular weight of 431.46 g/mol, XLogP of 2.93, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-[2-(fluoromethoxy)but-3-enoxy]ethoxy]ethoxy]benzoyl]benzamide is sourced from PubChem (CID 141394588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).