tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate

C20H28FNO3 — CID 123196569

IUPACtert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate
SMILESCCCCC(CCC(=O)Cc1ccc(F)cc1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28FNO3/c1-5-6-7-17(22-19(24)25-20(2,3)4)12-13-18(23)14-15-8-10-16(21)11-9-15/h8-11H,5-7,12-14H2,1-4H3
InChIKeyHAMNBEZLBDSSDU-UHFFFAOYSA-N
MW349.45 g/mol
LogP5.28
Rot. Bonds8

About tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate

tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate (PubChem CID 123196569) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate
PubChem CID123196569
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nametert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate
SMILESCCCCC(CCC(=O)Cc1ccc(F)cc1)=NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28FNO3/c1-5-6-7-17(22-19(24)25-20(2,3)4)12-13-18(23)14-15-8-10-16(21)11-9-15/h8-11H,5-7,12-14H2,1-4H3
InChIKeyHAMNBEZLBDSSDU-UHFFFAOYSA-N
XLogP5.28
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 90783778
CID 90783778
CID 91059450
CID 91059450
CID 91104447
CID 91104447
CID 91192865
CID 91192865
CID 91217764
CID 91217764
CID 123352484
CID 123352484
CID 123456374
CID 123456374
CID 123981399
CID 123981399
CID 142809926
CID 142809926
CID 144972913
CID 144972913
CID 156715065
CID 156715065
CID 173807996
CID 173807996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate?
The IUPAC name of tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate (CID 123196569) is tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate is CCCCC(CCC(=O)Cc1ccc(F)cc1)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate?
The InChIKey is HAMNBEZLBDSSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-5-6-7-17(22-19(24)25-20(2,3)4)12-13-18(23)14-15-8-10-16(21)11-9-15/h8-11H,5-7,12-14H2,1-4H3.
What are the key properties of tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate?
tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate has a molecular weight of 349.45 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-fluorophenyl)-2-oxononan-5-ylidene]carbamate is sourced from PubChem (CID 123196569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).