tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate

C24H28FNO4 — CID 137492055

IUPACtert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate
SMILESC/C=C(/OCc1ccc(F)cc1)C(Cc1ccccc1)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28FNO4/c1-5-22(29-16-19-11-13-20(25)14-12-19)21(15-18-9-7-6-8-10-18)26(17-27)23(28)30-24(2,3)4/h5-14,17,21H,15-16H2,1-4H3/b22-5+
InChIKeySDBDPVXFXPXKCC-RREIPUBJSA-N
MW413.49 g/mol
LogP5.25
Rot. Bonds8

About tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate

tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate (PubChem CID 137492055) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate
PubChem CID137492055
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Nametert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate
SMILESC/C=C(/OCc1ccc(F)cc1)C(Cc1ccccc1)N(C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H28FNO4/c1-5-22(29-16-19-11-13-20(25)14-12-19)21(15-18-9-7-6-8-10-18)26(17-27)23(28)30-24(2,3)4/h5-14,17,21H,15-16H2,1-4H3/b22-5+
InChIKeySDBDPVXFXPXKCC-RREIPUBJSA-N
XLogP5.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate?
The IUPAC name of tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate (CID 137492055) is tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate is C/C=C(/OCc1ccc(F)cc1)C(Cc1ccccc1)N(C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate?
The InChIKey is SDBDPVXFXPXKCC-RREIPUBJSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-5-22(29-16-19-11-13-20(25)14-12-19)21(15-18-9-7-6-8-10-18)26(17-27)23(28)30-24(2,3)4/h5-14,17,21H,15-16H2,1-4H3/b22-5+.
What are the key properties of tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate?
tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate has a molecular weight of 413.49 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-[(4-fluorophenyl)methoxy]-1-phenylpent-3-en-2-yl]-N-formylcarbamate is sourced from PubChem (CID 137492055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).