2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid

C28H26FN3O5 — CID 68753175

IUPAC2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
SMILESCCOC(=O)N(c1ccccc1F)c1c(C)noc1-c1ccc(-c2ccc(C(C)(C)C(=O)O)cn2)cc1
InChIInChI=1S/C28H26FN3O5/c1-5-36-27(35)32(23-9-7-6-8-21(23)29)24-17(2)31-37-25(24)19-12-10-18(11-13-19)22-15-14-20(16-30-22)28(3,4)26(33)34/h6-16H,5H2,1-4H3,(H,33,34)
InChIKeyKEVQENKMNOKWBE-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.51
Rot. Bonds7

About 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid

2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid (PubChem CID 68753175) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
PubChem CID68753175
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid
SMILESCCOC(=O)N(c1ccccc1F)c1c(C)noc1-c1ccc(-c2ccc(C(C)(C)C(=O)O)cn2)cc1
InChIInChI=1S/C28H26FN3O5/c1-5-36-27(35)32(23-9-7-6-8-21(23)29)24-17(2)31-37-25(24)19-12-10-18(11-13-19)22-15-14-20(16-30-22)28(3,4)26(33)34/h6-16H,5H2,1-4H3,(H,33,34)
InChIKeyKEVQENKMNOKWBE-UHFFFAOYSA-N
XLogP6.51
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid (CID 68753175) is 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid is CCOC(=O)N(c1ccccc1F)c1c(C)noc1-c1ccc(-c2ccc(C(C)(C)C(=O)O)cn2)cc1.
What is the InChIKey of 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
The InChIKey is KEVQENKMNOKWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-5-36-27(35)32(23-9-7-6-8-21(23)29)24-17(2)31-37-25(24)19-12-10-18(11-13-19)22-15-14-20(16-30-22)28(3,4)26(33)34/h6-16H,5H2,1-4H3,(H,33,34).
What are the key properties of 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid?
2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid has a molecular weight of 503.53 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]-2-methylpropanoic acid is sourced from PubChem (CID 68753175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).