2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid

C24H16F2N2O4 — CID 91057476

IUPAC2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid
SMILESO=C(C=Cc1ccc(C(C(=O)O)c2ccc3ocnc3c2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C24H16F2N2O4/c25-17-7-8-19(18(26)12-17)28-22(29)10-3-14-1-4-15(5-2-14)23(24(30)31)16-6-9-21-20(11-16)27-13-32-21/h1-13,23H,(H,28,29)(H,30,31)
InChIKeyWMCFPHCTKMDSQC-UHFFFAOYSA-N
MW434.40 g/mol
LogP4.97
Rot. Bonds6

About 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid

2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid (PubChem CID 91057476) 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-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid
PubChem CID91057476
Molecular FormulaC24H16F2N2O4
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Name2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid
SMILESO=C(C=Cc1ccc(C(C(=O)O)c2ccc3ocnc3c2)cc1)Nc1ccc(F)cc1F
InChIInChI=1S/C24H16F2N2O4/c25-17-7-8-19(18(26)12-17)28-22(29)10-3-14-1-4-15(5-2-14)23(24(30)31)16-6-9-21-20(11-16)27-13-32-21/h1-13,23H,(H,28,29)(H,30,31)
InChIKeyWMCFPHCTKMDSQC-UHFFFAOYSA-N
XLogP4.97
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.97
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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Related Compounds

2-(1,3-benzoxazol-5-yl)-2-[3-fluoro-4-[(2-fluoro-3-phenylprop-2-enoyl)amino]phenyl]acetic acid
CID 91123973
2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-fluorophenyl]acetic acid
CID 91251589
(E)-N-(2,4-difluorophenyl)-3-pyridin-3-ylprop-2-enamide
CID 47148193
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
3-(4-fluorophenyl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 4543242
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918
(E)-N-(4-fluoro-2-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 8863833
N-(2-bromo-4-fluorophenyl)-3-phenylprop-2-enamide
CID 74868716
3-(4-tert-butylphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 3425508
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857
1-(2,4-difluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
CID 108908226
N-(4-fluorophenyl)-1,3-benzoxazole-5-carboxamide
CID 110388187

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid (CID 91057476) is 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid is O=C(C=Cc1ccc(C(C(=O)O)c2ccc3ocnc3c2)cc1)Nc1ccc(F)cc1F.
What is the InChIKey of 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid?
The InChIKey is WMCFPHCTKMDSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N2O4/c25-17-7-8-19(18(26)12-17)28-22(29)10-3-14-1-4-15(5-2-14)23(24(30)31)16-6-9-21-20(11-16)27-13-32-21/h1-13,23H,(H,28,29)(H,30,31).
What are the key properties of 2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid?
2-(1,3-benzoxazol-5-yl)-2-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid has a molecular weight of 434.40 g/mol, XLogP of 4.97, 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-[4-[3-(2,4-difluoroanilino)-3-oxoprop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 91057476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).