methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate

C21H22FNO3 — CID 118897709

IUPACmethyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(C2CC2)c(-c2ccc(F)cc2)cc1N1CCOCC1
InChIInChI=1S/C21H22FNO3/c1-25-21(24)19-12-17(14-2-3-14)18(15-4-6-16(22)7-5-15)13-20(19)23-8-10-26-11-9-23/h4-7,12-14H,2-3,8-11H2,1H3
InChIKeyPVXQDYLNEBMTGY-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.99
Rot. Bonds4

About methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate

methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate (PubChem CID 118897709) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate
PubChem CID118897709
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Namemethyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate
SMILESCOC(=O)c1cc(C2CC2)c(-c2ccc(F)cc2)cc1N1CCOCC1
InChIInChI=1S/C21H22FNO3/c1-25-21(24)19-12-17(14-2-3-14)18(15-4-6-16(22)7-5-15)13-20(19)23-8-10-26-11-9-23/h4-7,12-14H,2-3,8-11H2,1H3
InChIKeyPVXQDYLNEBMTGY-UHFFFAOYSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate?
The IUPAC name of methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate (CID 118897709) is methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate.
What is the SMILES notation for methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate?
The canonical SMILES for methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate is COC(=O)c1cc(C2CC2)c(-c2ccc(F)cc2)cc1N1CCOCC1.
What is the InChIKey of methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate?
The InChIKey is PVXQDYLNEBMTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-25-21(24)19-12-17(14-2-3-14)18(15-4-6-16(22)7-5-15)13-20(19)23-8-10-26-11-9-23/h4-7,12-14H,2-3,8-11H2,1H3.
What are the key properties of methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate?
methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate has a molecular weight of 355.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-4-(4-fluorophenyl)-2-morpholin-4-ylbenzoate is sourced from PubChem (CID 118897709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).