4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid

C16H20FNO5 — CID 153384791

IUPAC4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20FNO5/c1-16(2,3)23-15(21)18-9-11(8-17)10-22-13-6-4-12(5-7-13)14(19)20/h4-8H,9-10H2,1-3H3,(H,18,21)(H,19,20)/b11-8+
InChIKeyDJFCAHPVSZXRLR-DHZHZOJOSA-N
MW325.34 g/mol
LogP3.14
Rot. Bonds6

About 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid

4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid (PubChem CID 153384791) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
PubChem CID153384791
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Name4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20FNO5/c1-16(2,3)23-15(21)18-9-11(8-17)10-22-13-6-4-12(5-7-13)14(19)20/h4-8H,9-10H2,1-3H3,(H,18,21)(H,19,20)/b11-8+
InChIKeyDJFCAHPVSZXRLR-DHZHZOJOSA-N
XLogP3.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[3-fluoro-2-[[4-[methyl-(4-methylphenyl)carbamoyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 158669826
tert-butyl N-[2-[[4-(dimethylsulfamoyl)phenoxy]methyl]-3-fluoroprop-2-enyl]carbamate
CID 123407065
tert-butyl N-[3-fluoro-2-[[4-(1,3-thiazol-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 159996845
2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
CID 146623640
tert-butyl N-[(E)-3-fluoro-2-[[4-(4-morpholin-4-ylpyrimidin-2-yl)phenoxy]methyl]prop-2-enyl]carbamate
CID 146512261
tert-butyl N-[(E)-2-[(2-chloroquinazolin-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 146492877
tert-butyl N-[(E)-2-[(2-bromo-1,3-benzothiazol-6-yl)oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 162496719
tert-butyl N-[(E)-3-fluoro-2-[(2-oxoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 175398823
tert-butyl N-[(E)-3-fluoro-2-[[4-[4-(2-oxopropylcarbamoyl)-1-bicyclo[2.2.2]octanyl]phenoxy]methyl]prop-2-enyl]carbamate
CID 161226267

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid?
The IUPAC name of 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid (CID 153384791) is 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid.
What is the SMILES notation for 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid?
The canonical SMILES for 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid is CC(C)(C)OC(=O)NC/C(=C\F)COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid?
The InChIKey is DJFCAHPVSZXRLR-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H20FNO5/c1-16(2,3)23-15(21)18-9-11(8-17)10-22-13-6-4-12(5-7-13)14(19)20/h4-8H,9-10H2,1-3H3,(H,18,21)(H,19,20)/b11-8+.
What are the key properties of 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid?
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid has a molecular weight of 325.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid is sourced from PubChem (CID 153384791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).