6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one

C21H12F2N2O4 — CID 172554036

IUPAC6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=C1Nc2c(ccc(F)c2F)C1(c1ccc(O)cc1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H12F2N2O4/c22-14-7-6-13-18(17(14)23)25-19(27)21(13,10-1-4-12(26)5-2-10)11-3-8-15-16(9-11)29-20(28)24-15/h1-9,26H,(H,24,28)(H,25,27)
InChIKeyKEHGVIABTSROQD-UHFFFAOYSA-N
MW394.33 g/mol
LogP3.39
Rot. Bonds2

About 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one

6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 172554036) has the molecular formula C21H12F2N2O4 and a molecular weight of 394.33 g/mol. Its IUPAC name is 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one
PubChem CID172554036
Molecular FormulaC21H12F2N2O4
Molecular Weight394.33 g/mol
Exact Mass394.08
IUPAC Name6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=C1Nc2c(ccc(F)c2F)C1(c1ccc(O)cc1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C21H12F2N2O4/c22-14-7-6-13-18(17(14)23)25-19(27)21(13,10-1-4-12(26)5-2-10)11-3-8-15-16(9-11)29-20(28)24-15/h1-9,26H,(H,24,28)(H,25,27)
InChIKeyKEHGVIABTSROQD-UHFFFAOYSA-N
XLogP3.39
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6,7-difluoro-3-(7-fluoro-1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 172554029
6-[bromo-(2,3,4-trifluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79756906
6-[3-(trifluoromethyl)diazirin-3-yl]-3H-1,3-benzoxazol-2-one
CID 10633971
5-fluoro-3,3-bis(4-hydroxyphenyl)-1H-indol-2-one
CID 11559077
6-(2,4-difluorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 43161914
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
6-(2,6-difluoro-3-methylbenzoyl)-3H-1,3-benzoxazol-2-one
CID 82797081
3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile
CID 116873199
5,6-difluoro-3H-1,3-benzoxazol-2-one
CID 11535637
3-cyclohexyl-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one;3-(cyclopentylmethyl)-6,7-difluoro-3-(4-hydroxyphenyl)-1H-indol-2-one
CID 160951688
6-(3-chloro-4-fluorobenzoyl)-3H-1,3-benzoxazol-2-one
CID 82875002
3-(1,1-dimethyl-3H-2-benzofuran-5-yl)-6,7-difluoro-3-hydroxy-1H-indol-2-one
CID 172554054

Frequently Asked Questions

What is the IUPAC name of 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one (CID 172554036) is 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one is O=C1Nc2c(ccc(F)c2F)C1(c1ccc(O)cc1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KEHGVIABTSROQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N2O4/c22-14-7-6-13-18(17(14)23)25-19(27)21(13,10-1-4-12(26)5-2-10)11-3-8-15-16(9-11)29-20(28)24-15/h1-9,26H,(H,24,28)(H,25,27).
What are the key properties of 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one?
6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 394.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6,7-difluoro-3-(4-hydroxyphenyl)-2-oxo-1H-indol-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 172554036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).