[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate

C22H28FNO5 — CID 174639042

IUPAC[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OCCC(=O)c1ccc(Cc2ccc(F)cc2)o1)C(C)(C)C
InChIInChI=1S/C22H28FNO5/c1-22(2,3)24(12-14-27-4)21(26)28-13-11-19(25)20-10-9-18(29-20)15-16-5-7-17(23)8-6-16/h5-10H,11-15H2,1-4H3
InChIKeyZDYCPJMKVJXTBG-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.47
Rot. Bonds9

About [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate

[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate (PubChem CID 174639042) has the molecular formula C22H28FNO5 and a molecular weight of 405.47 g/mol. Its IUPAC name is [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Name[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate
PubChem CID174639042
Molecular FormulaC22H28FNO5
Molecular Weight405.47 g/mol
Exact Mass405.20
IUPAC Name[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OCCC(=O)c1ccc(Cc2ccc(F)cc2)o1)C(C)(C)C
InChIInChI=1S/C22H28FNO5/c1-22(2,3)24(12-14-27-4)21(26)28-13-11-19(25)20-10-9-18(29-20)15-16-5-7-17(23)8-6-16/h5-10H,11-15H2,1-4H3
InChIKeyZDYCPJMKVJXTBG-UHFFFAOYSA-N
XLogP4.47
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate?
The IUPAC name of [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate (CID 174639042) is [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate?
The canonical SMILES for [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate is COCCN(C(=O)OCCC(=O)c1ccc(Cc2ccc(F)cc2)o1)C(C)(C)C.
What is the InChIKey of [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate?
The InChIKey is ZDYCPJMKVJXTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO5/c1-22(2,3)24(12-14-27-4)21(26)28-13-11-19(25)20-10-9-18(29-20)15-16-5-7-17(23)8-6-16/h5-10H,11-15H2,1-4H3.
What are the key properties of [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate?
[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate has a molecular weight of 405.47 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl] N-tert-butyl-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 174639042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).