methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate

C20H24FNO2 — CID 67802636

IUPACmethyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FNO2/c1-24-20(23)4-2-3-15-5-10-17(11-6-15)19(22)14-9-16-7-12-18(21)13-8-16/h5-8,10-13,19H,2-4,9,14,22H2,1H3
InChIKeyOTTCNMPKAXFGOZ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.95
Rot. Bonds8

About methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate

methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate (PubChem CID 67802636) has the molecular formula C20H24FNO2 and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate
PubChem CID67802636
Molecular FormulaC20H24FNO2
Molecular Weight329.42 g/mol
Exact Mass329.18
IUPAC Namemethyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(N)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FNO2/c1-24-20(23)4-2-3-15-5-10-17(11-6-15)19(22)14-9-16-7-12-18(21)13-8-16/h5-8,10-13,19H,2-4,9,14,22H2,1H3
InChIKeyOTTCNMPKAXFGOZ-UHFFFAOYSA-N
XLogP3.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate (CID 67802636) is methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(N)CCc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate?
The InChIKey is OTTCNMPKAXFGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2/c1-24-20(23)4-2-3-15-5-10-17(11-6-15)19(22)14-9-16-7-12-18(21)13-8-16/h5-8,10-13,19H,2-4,9,14,22H2,1H3.
What are the key properties of methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate?
methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate has a molecular weight of 329.42 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate is sourced from PubChem (CID 67802636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).