[(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid

C24H25FN2O4 — CID 146454152

IUPAC[(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)COc1ccc2nc(C3CCC(c4ccccc4)CC3)oc2c1
InChIInChI=1S/C24H25FN2O4/c25-13-16(14-26-24(28)29)15-30-20-10-11-21-22(12-20)31-23(27-21)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-5,10-13,18-19,26H,6-9,14-15H2,(H,28,29)/b16-13+
InChIKeyLVRONFMLBWDBLU-DTQAZKPQSA-N
MW424.47 g/mol
LogP5.77
Rot. Bonds7

About [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid

[(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid (PubChem CID 146454152) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid.

Molecular Properties

Compound Name[(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid
PubChem CID146454152
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name[(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid
SMILESO=C(O)NC/C(=C\F)COc1ccc2nc(C3CCC(c4ccccc4)CC3)oc2c1
InChIInChI=1S/C24H25FN2O4/c25-13-16(14-26-24(28)29)15-30-20-10-11-21-22(12-20)31-23(27-21)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-5,10-13,18-19,26H,6-9,14-15H2,(H,28,29)/b16-13+
InChIKeyLVRONFMLBWDBLU-DTQAZKPQSA-N
XLogP5.77
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid?
The IUPAC name of [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid (CID 146454152) is [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid.
What is the SMILES notation for [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid?
The canonical SMILES for [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid is O=C(O)NC/C(=C\F)COc1ccc2nc(C3CCC(c4ccccc4)CC3)oc2c1.
What is the InChIKey of [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid?
The InChIKey is LVRONFMLBWDBLU-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H25FN2O4/c25-13-16(14-26-24(28)29)15-30-20-10-11-21-22(12-20)31-23(27-21)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-5,10-13,18-19,26H,6-9,14-15H2,(H,28,29)/b16-13+.
What are the key properties of [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid?
[(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid has a molecular weight of 424.47 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-fluoro-2-[[2-(4-phenylcyclohexyl)-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamic acid is sourced from PubChem (CID 146454152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).