7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one

C22H29FO2 — CID 163934825

IUPAC7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2ccc(C3CCC(C4CCCCC4)CC3)c(F)c2C(=O)O1
InChIInChI=1S/C22H29FO2/c1-14-13-18-11-12-19(21(23)20(18)22(24)25-14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h11-12,14-17H,2-10,13H2,1H3
InChIKeyRLUMBTCOJIILME-UHFFFAOYSA-N
MW344.47 g/mol
LogP5.78
Rot. Bonds2

About 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one

7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 163934825) has the molecular formula C22H29FO2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID163934825
Molecular FormulaC22H29FO2
Molecular Weight344.47 g/mol
Exact Mass344.22
IUPAC Name7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1Cc2ccc(C3CCC(C4CCCCC4)CC3)c(F)c2C(=O)O1
InChIInChI=1S/C22H29FO2/c1-14-13-18-11-12-19(21(23)20(18)22(24)25-14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h11-12,14-17H,2-10,13H2,1H3
InChIKeyRLUMBTCOJIILME-UHFFFAOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one (CID 163934825) is 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one is CC1Cc2ccc(C3CCC(C4CCCCC4)CC3)c(F)c2C(=O)O1.
What is the InChIKey of 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is RLUMBTCOJIILME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO2/c1-14-13-18-11-12-19(21(23)20(18)22(24)25-14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h11-12,14-17H,2-10,13H2,1H3.
What are the key properties of 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one?
7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 344.47 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexylcyclohexyl)-8-fluoro-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 163934825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).