2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol

C21H16F2N2O4 — CID 135674693

IUPAC2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol
SMILESCOc1cc(-c2nc(/C=C3\C(C)=Nc4ccccc43)c(O)o2)ccc1OC(F)F
InChIInChI=1S/C21H16F2N2O4/c1-11-14(13-5-3-4-6-15(13)24-11)10-16-20(26)29-19(25-16)12-7-8-17(28-21(22)23)18(9-12)27-2/h3-10,21,26H,1-2H3/b14-10+
InChIKeyJDSWVSBWPMQUBT-GXDHUFHOSA-N
MW398.37 g/mol
LogP5.30
Rot. Bonds5

About 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol

2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol (PubChem CID 135674693) has the molecular formula C21H16F2N2O4 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol
PubChem CID135674693
Molecular FormulaC21H16F2N2O4
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol
SMILESCOc1cc(-c2nc(/C=C3\C(C)=Nc4ccccc43)c(O)o2)ccc1OC(F)F
InChIInChI=1S/C21H16F2N2O4/c1-11-14(13-5-3-4-6-15(13)24-11)10-16-20(26)29-19(25-16)12-7-8-17(28-21(22)23)18(9-12)27-2/h3-10,21,26H,1-2H3/b14-10+
InChIKeyJDSWVSBWPMQUBT-GXDHUFHOSA-N
XLogP5.30
TPSA77.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(Z)-(2-methylindol-3-ylidene)methyl]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-ol
CID 135420907
2-(2-methoxyphenyl)-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol
CID 135757439
3-[5-hydroxy-4-[(2-methylindol-3-ylidene)methyl]-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 135954910
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 19554513
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 19554615
5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
1-[[5-hydroxy-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylidene]naphthalen-2-one
CID 814567
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19550804
2-(4-fluorophenyl)-4-[(Z)-indol-3-ylidenemethyl]-1,3-oxazol-5-ol
CID 135683156
(4Z)-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9313690
2-[4-(difluoromethoxy)-3-pyridin-2-ylphenyl]-4-methyl-1,3-oxazole-5-carbaldehyde
CID 155311083

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol?
The IUPAC name of 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol (CID 135674693) is 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol is COc1cc(-c2nc(/C=C3\C(C)=Nc4ccccc43)c(O)o2)ccc1OC(F)F.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol?
The InChIKey is JDSWVSBWPMQUBT-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H16F2N2O4/c1-11-14(13-5-3-4-6-15(13)24-11)10-16-20(26)29-19(25-16)12-7-8-17(28-21(22)23)18(9-12)27-2/h3-10,21,26H,1-2H3/b14-10+.
What are the key properties of 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol?
2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol has a molecular weight of 398.37 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol is sourced from PubChem (CID 135674693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).