3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid

C19H18F2O3 — CID 83985211

IUPAC3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
SMILESCOc1ccc2c(c1)CCc1cc(F)c(F)cc1C2CCC(=O)O
InChIInChI=1S/C19H18F2O3/c1-24-13-4-5-14-11(8-13)2-3-12-9-17(20)18(21)10-16(12)15(14)6-7-19(22)23/h4-5,8-10,15H,2-3,6-7H2,1H3,(H,22,23)
InChIKeyKMIYYQBSCZZSAF-UHFFFAOYSA-N
MW332.35 g/mol
LogP4.07
Rot. Bonds4

About 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid

3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid (PubChem CID 83985211) has the molecular formula C19H18F2O3 and a molecular weight of 332.35 g/mol. Its IUPAC name is 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
PubChem CID83985211
Molecular FormulaC19H18F2O3
Molecular Weight332.35 g/mol
Exact Mass332.12
IUPAC Name3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid
SMILESCOc1ccc2c(c1)CCc1cc(F)c(F)cc1C2CCC(=O)O
InChIInChI=1S/C19H18F2O3/c1-24-13-4-5-14-11(8-13)2-3-12-9-17(20)18(21)10-16(12)15(14)6-7-19(22)23/h4-5,8-10,15H,2-3,6-7H2,1H3,(H,22,23)
InChIKeyKMIYYQBSCZZSAF-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid with MolForge

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Related Compounds

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
4-(5,6-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)butan-2-one
CID 83985204
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
1-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-amine
CID 83985225
(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
3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
CID 83985117
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
2-(6,13-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-ethylethanamine
CID 83985302
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propanoic acid
CID 83985074
3-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 10776928

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid?
The IUPAC name of 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid (CID 83985211) is 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid.
What is the SMILES notation for 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid?
The canonical SMILES for 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid is COc1ccc2c(c1)CCc1cc(F)c(F)cc1C2CCC(=O)O.
What is the InChIKey of 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid?
The InChIKey is KMIYYQBSCZZSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O3/c1-24-13-4-5-14-11(8-13)2-3-12-9-17(20)18(21)10-16(12)15(14)6-7-19(22)23/h4-5,8-10,15H,2-3,6-7H2,1H3,(H,22,23).
What are the key properties of 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid?
3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid has a molecular weight of 332.35 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)propanoic acid is sourced from PubChem (CID 83985211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).