tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate

C28H38FNO4 — CID 68823993

IUPACtert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate
SMILESCOC(CCCCC1CN(C(=O)OC(C)(C)C)CCO1)c1cccc(F)c1-c1cccc(C)c1
InChIInChI=1S/C28H38FNO4/c1-20-10-8-11-21(18-20)26-23(13-9-14-24(26)29)25(32-5)15-7-6-12-22-19-30(16-17-33-22)27(31)34-28(2,3)4/h8-11,13-14,18,22,25H,6-7,12,15-17,19H2,1-5H3
InChIKeySEGFDFULRKDMAA-UHFFFAOYSA-N
MW471.61 g/mol
LogP6.68
Rot. Bonds8

About tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate

tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate (PubChem CID 68823993) has the molecular formula C28H38FNO4 and a molecular weight of 471.61 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate
PubChem CID68823993
Molecular FormulaC28H38FNO4
Molecular Weight471.61 g/mol
Exact Mass471.28
IUPAC Nametert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate
SMILESCOC(CCCCC1CN(C(=O)OC(C)(C)C)CCO1)c1cccc(F)c1-c1cccc(C)c1
InChIInChI=1S/C28H38FNO4/c1-20-10-8-11-21(18-20)26-23(13-9-14-24(26)29)25(32-5)15-7-6-12-22-19-30(16-17-33-22)27(31)34-28(2,3)4/h8-11,13-14,18,22,25H,6-7,12,15-17,19H2,1-5H3
InChIKeySEGFDFULRKDMAA-UHFFFAOYSA-N
XLogP6.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate (CID 68823993) is tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate is COC(CCCCC1CN(C(=O)OC(C)(C)C)CCO1)c1cccc(F)c1-c1cccc(C)c1.
What is the InChIKey of tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate?
The InChIKey is SEGFDFULRKDMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO4/c1-20-10-8-11-21(18-20)26-23(13-9-14-24(26)29)25(32-5)15-7-6-12-22-19-30(16-17-33-22)27(31)34-28(2,3)4/h8-11,13-14,18,22,25H,6-7,12,15-17,19H2,1-5H3.
What are the key properties of tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate?
tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate has a molecular weight of 471.61 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxypentyl]morpholine-4-carboxylate is sourced from PubChem (CID 68823993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).