tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate

C23H25F2NO4 — CID 158619679

IUPACtert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
SMILESCC(C)(C)OC(=O)CCC(=CF)COc1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C23H25F2NO4/c1-23(2,3)30-21(27)13-4-16(14-24)15-29-20-11-5-17(6-12-20)22(28)26-19-9-7-18(25)8-10-19/h5-12,14H,4,13,15H2,1-3H3,(H,26,28)
InChIKeyGUXBBMRWDMTRBW-UHFFFAOYSA-N
MW417.45 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate

tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate (PubChem CID 158619679) has the molecular formula C23H25F2NO4 and a molecular weight of 417.45 g/mol. Its IUPAC name is tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
PubChem CID158619679
Molecular FormulaC23H25F2NO4
Molecular Weight417.45 g/mol
Exact Mass417.18
IUPAC Nametert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
SMILESCC(C)(C)OC(=O)CCC(=CF)COc1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C23H25F2NO4/c1-23(2,3)30-21(27)13-4-16(14-24)15-29-20-11-5-17(6-12-20)22(28)26-19-9-7-18(25)8-10-19/h5-12,14H,4,13,15H2,1-3H3,(H,26,28)
InChIKeyGUXBBMRWDMTRBW-UHFFFAOYSA-N
XLogP5.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate
CID 9379254
4-fluoro-N-[4-[2-[4-[(4-fluorobenzoyl)amino]phenoxy]ethoxy]phenyl]benzamide
CID 17386974
N-(4-ethoxyphenyl)-4-[[2-(4-fluorophenoxy)acetyl]amino]benzamide
CID 26218143
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108916896
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
tert-butyl 4-(4-ethoxyanilino)-4-oxobutanoate
CID 106706844
2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]-2-methylpropanoic acid
CID 20994189
2-[4-[(4-tert-butylbenzoyl)amino]phenoxy]acetate
CID 6952976
[2-[[4-(tert-butylcarbamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]azanium
CID 148846324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate?
The IUPAC name of tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate (CID 158619679) is tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate.
What is the SMILES notation for tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate?
The canonical SMILES for tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate is CC(C)(C)OC(=O)CCC(=CF)COc1ccc(C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate?
The InChIKey is GUXBBMRWDMTRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO4/c1-23(2,3)30-21(27)13-4-16(14-24)15-29-20-11-5-17(6-12-20)22(28)26-19-9-7-18(25)8-10-19/h5-12,14H,4,13,15H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate?
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate has a molecular weight of 417.45 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate is sourced from PubChem (CID 158619679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).