2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid

C28H24N2O7 — CID 71265195

IUPAC2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2c1OCOC2)c1ccccc1
InChIInChI=1S/C28H24N2O7/c1-17(19-5-3-2-4-6-19)36-28(33)30-24-14-29-37-27(24)22-12-11-21(23-15-34-16-35-26(22)23)20-9-7-18(8-10-20)13-25(31)32/h2-12,14,17H,13,15-16H2,1H3,(H,30,33)(H,31,32)
InChIKeyKQWRNJXSVHXFSY-UHFFFAOYSA-N
MW500.51 g/mol
LogP5.81
Rot. Bonds7

About 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid

2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid (PubChem CID 71265195) has the molecular formula C28H24N2O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid
PubChem CID71265195
Molecular FormulaC28H24N2O7
Molecular Weight500.51 g/mol
Exact Mass500.16
IUPAC Name2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid
SMILESCC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2c1OCOC2)c1ccccc1
InChIInChI=1S/C28H24N2O7/c1-17(19-5-3-2-4-6-19)36-28(33)30-24-14-29-37-27(24)22-12-11-21(23-15-34-16-35-26(22)23)20-9-7-18(8-10-20)13-25(31)32/h2-12,14,17H,13,15-16H2,1H3,(H,30,33)(H,31,32)
InChIKeyKQWRNJXSVHXFSY-UHFFFAOYSA-N
XLogP5.81
TPSA120.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid (CID 71265195) is 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(CC(=O)O)cc2)c2c1OCOC2)c1ccccc1.
What is the InChIKey of 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid?
The InChIKey is KQWRNJXSVHXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7/c1-17(19-5-3-2-4-6-19)36-28(33)30-24-14-29-37-27(24)22-12-11-21(23-15-34-16-35-26(22)23)20-9-7-18(8-10-20)13-25(31)32/h2-12,14,17H,13,15-16H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid?
2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid has a molecular weight of 500.51 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]acetic acid is sourced from PubChem (CID 71265195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).