propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate

C23H28FNO2 — CID 71045668

IUPACpropan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate
SMILESCCc1ccc(-c2ccc(C(=O)OC(C)C)c(CN(C)C3CC3)c2)cc1F
InChIInChI=1S/C23H28FNO2/c1-5-16-6-7-18(13-22(16)24)17-8-11-21(23(26)27-15(2)3)19(12-17)14-25(4)20-9-10-20/h6-8,11-13,15,20H,5,9-10,14H2,1-4H3
InChIKeyUSVMECYOPDMEKN-UHFFFAOYSA-N
MW369.48 g/mol
LogP5.21
Rot. Bonds7

About propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate

propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate (PubChem CID 71045668) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate
PubChem CID71045668
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Namepropan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate
SMILESCCc1ccc(-c2ccc(C(=O)OC(C)C)c(CN(C)C3CC3)c2)cc1F
InChIInChI=1S/C23H28FNO2/c1-5-16-6-7-18(13-22(16)24)17-8-11-21(23(26)27-15(2)3)19(12-17)14-25(4)20-9-10-20/h6-8,11-13,15,20H,5,9-10,14H2,1-4H3
InChIKeyUSVMECYOPDMEKN-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate?
The IUPAC name of propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate (CID 71045668) is propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate.
What is the SMILES notation for propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate?
The canonical SMILES for propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate is CCc1ccc(-c2ccc(C(=O)OC(C)C)c(CN(C)C3CC3)c2)cc1F.
What is the InChIKey of propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate?
The InChIKey is USVMECYOPDMEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-5-16-6-7-18(13-22(16)24)17-8-11-21(23(26)27-15(2)3)19(12-17)14-25(4)20-9-10-20/h6-8,11-13,15,20H,5,9-10,14H2,1-4H3.
What are the key properties of propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate?
propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate has a molecular weight of 369.48 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[cyclopropyl(methyl)amino]methyl]-4-(4-ethyl-3-fluorophenyl)benzoate is sourced from PubChem (CID 71045668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).