chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate

C20H23ClFNO3 — CID 156654579

IUPACchloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate
SMILESO=C(CCNCCCCOc1ccc(Cc2ccc(F)cc2)cc1)OCl
InChIInChI=1S/C20H23ClFNO3/c21-26-20(24)11-13-23-12-1-2-14-25-19-9-5-17(6-10-19)15-16-3-7-18(22)8-4-16/h3-10,23H,1-2,11-15H2
InChIKeyUCUBDPODMRZGCZ-UHFFFAOYSA-N
MW379.86 g/mol
LogP4.25
Rot. Bonds11

About chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate

chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate (PubChem CID 156654579) has the molecular formula C20H23ClFNO3 and a molecular weight of 379.86 g/mol. Its IUPAC name is chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate.

Molecular Properties

Compound Namechloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate
PubChem CID156654579
Molecular FormulaC20H23ClFNO3
Molecular Weight379.86 g/mol
Exact Mass379.14
IUPAC Namechloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate
SMILESO=C(CCNCCCCOc1ccc(Cc2ccc(F)cc2)cc1)OCl
InChIInChI=1S/C20H23ClFNO3/c21-26-20(24)11-13-23-12-1-2-14-25-19-9-5-17(6-10-19)15-16-3-7-18(22)8-4-16/h3-10,23H,1-2,11-15H2
InChIKeyUCUBDPODMRZGCZ-UHFFFAOYSA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoic acid
CID 18678210
3-[4-[(4-fluorophenyl)methyl]phenoxy]propyl 3-(methylamino)propanoate
CID 67648869
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
N-[4-(4-fluorophenoxy)butyl]-3-(4-fluorophenyl)propanamide
CID 134056622
N-ethyl-4-(4-fluorophenoxy)butan-1-amine
CID 62453789
2-(4-bromophenyl)-N-[4-(4-fluorophenoxy)butyl]acetamide
CID 42572295
4-amino-N-[4-(4-fluorophenoxy)butyl]butanamide
CID 119274703
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
4-(4-fluorophenoxy)butanamide
CID 43244704
(2,2,2-trifluoroacetyl) 3-[3-[4-[2-(4-methylphenyl)ethoxy]phenyl]propylamino]propanoate
CID 87180294
1-[(4-chlorophenyl)methyl]-3-[4-(4-fluorophenoxy)butyl]-1-methylurea
CID 33402548

Frequently Asked Questions

What is the IUPAC name of chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate?
The IUPAC name of chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate (CID 156654579) is chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate.
What is the SMILES notation for chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate?
The canonical SMILES for chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate is O=C(CCNCCCCOc1ccc(Cc2ccc(F)cc2)cc1)OCl.
What is the InChIKey of chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate?
The InChIKey is UCUBDPODMRZGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO3/c21-26-20(24)11-13-23-12-1-2-14-25-19-9-5-17(6-10-19)15-16-3-7-18(22)8-4-16/h3-10,23H,1-2,11-15H2.
What are the key properties of chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate?
chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate has a molecular weight of 379.86 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoate is sourced from PubChem (CID 156654579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).