2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid

C24H16F2N2O4 — CID 91123973

IUPAC2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid
SMILESO=C(Nc1ccc(C(C(=O)O)c2ccc3ocnc3c2)cc1F)C(F)=Cc1ccccc1
InChIInChI=1S/C24H16F2N2O4/c25-17-11-15(22(24(30)31)16-7-9-21-20(12-16)27-13-32-21)6-8-19(17)28-23(29)18(26)10-14-4-2-1-3-5-14/h1-13,22H,(H,28,29)(H,30,31)
InChIKeyOHLONNGHWUHFQQ-UHFFFAOYSA-N
MW434.40 g/mol
LogP5.13
Rot. Bonds6

About 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid

2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid (PubChem CID 91123973) has the molecular formula C24H16F2N2O4 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid
PubChem CID91123973
Molecular FormulaC24H16F2N2O4
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid
SMILESO=C(Nc1ccc(C(C(=O)O)c2ccc3ocnc3c2)cc1F)C(F)=Cc1ccccc1
InChIInChI=1S/C24H16F2N2O4/c25-17-11-15(22(24(30)31)16-7-9-21-20(12-16)27-13-32-21)6-8-19(17)28-23(29)18(26)10-14-4-2-1-3-5-14/h1-13,22H,(H,28,29)(H,30,31)
InChIKeyOHLONNGHWUHFQQ-UHFFFAOYSA-N
XLogP5.13
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid?
The IUPAC name of 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid (CID 91123973) is 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid is O=C(Nc1ccc(C(C(=O)O)c2ccc3ocnc3c2)cc1F)C(F)=Cc1ccccc1.
What is the InChIKey of 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid?
The InChIKey is OHLONNGHWUHFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O4/c25-17-11-15(22(24(30)31)16-7-9-21-20(12-16)27-13-32-21)6-8-19(17)28-23(29)18(26)10-14-4-2-1-3-5-14/h1-13,22H,(H,28,29)(H,30,31).
What are the key properties of 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid?
2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid has a molecular weight of 434.40 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid is sourced from PubChem (CID 91123973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).