propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate

C20H21FO3 — CID 83985238

IUPACpropan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(F)ccc1C2C(=O)OC(C)C
InChIInChI=1S/C20H21FO3/c1-12(2)24-20(22)19-17-8-6-15(21)10-13(17)4-5-14-11-16(23-3)7-9-18(14)19/h6-12,19H,4-5H2,1-3H3
InChIKeyGIACBQWHPVBXGM-UHFFFAOYSA-N
MW328.38 g/mol
LogP4.02
Rot. Bonds3

About propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate

propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate (PubChem CID 83985238) has the molecular formula C20H21FO3 and a molecular weight of 328.38 g/mol. Its IUPAC name is propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
PubChem CID83985238
Molecular FormulaC20H21FO3
Molecular Weight328.38 g/mol
Exact Mass328.15
IUPAC Namepropan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(F)ccc1C2C(=O)OC(C)C
InChIInChI=1S/C20H21FO3/c1-12(2)24-20(22)19-17-8-6-15(21)10-13(17)4-5-14-11-16(23-3)7-9-18(14)19/h6-12,19H,4-5H2,1-3H3
InChIKeyGIACBQWHPVBXGM-UHFFFAOYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate with MolForge

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Related Compounds

propan-2-yl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985311
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
methyl 2-amino-2-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)acetate
CID 83985245
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)ethanone
CID 83985219
ethyl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985310
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one
CID 83985409
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
2-amino-2-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)acetic acid
CID 83985212
2,2,2-trifluoro-1-(8-methoxy-5-propan-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 22292840
3-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-methylpropan-1-ol
CID 83985293
2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid
CID 83985430

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate?
The IUPAC name of propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate (CID 83985238) is propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate?
The canonical SMILES for propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate is COc1ccc2c(c1)CCc1cc(F)ccc1C2C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate?
The InChIKey is GIACBQWHPVBXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO3/c1-12(2)24-20(22)19-17-8-6-15(21)10-13(17)4-5-14-11-16(23-3)7-9-18(14)19/h6-12,19H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate?
propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate has a molecular weight of 328.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-fluoro-13-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate is sourced from PubChem (CID 83985238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).