methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate

C23H27FO2 — CID 158069547

IUPACmethyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1F
InChIInChI=1S/C23H27FO2/c1-22(2)10-11-23(3,4)19-13-15(7-9-18(19)22)12-16-6-8-17(20(24)14-16)21(25)26-5/h6-9,13-14H,10-12H2,1-5H3
InChIKeyJHJNGYLQQMIRGR-UHFFFAOYSA-N
MW354.47 g/mol
LogP5.55
Rot. Bonds3

About methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate

methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate (PubChem CID 158069547) has the molecular formula C23H27FO2 and a molecular weight of 354.47 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate
PubChem CID158069547
Molecular FormulaC23H27FO2
Molecular Weight354.47 g/mol
Exact Mass354.20
IUPAC Namemethyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1F
InChIInChI=1S/C23H27FO2/c1-22(2)10-11-23(3,4)19-13-15(7-9-18(19)22)12-16-6-8-17(20(24)14-16)21(25)26-5/h6-9,13-14H,10-12H2,1-5H3
InChIKeyJHJNGYLQQMIRGR-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-4-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate
CID 135239958
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 2-[2-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]phenyl]benzoate
CID 86748479
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-fluoro-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoate
CID 171373886
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201
methyl 2-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzoate
CID 106700204
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 2-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 103749344
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid;methyl 2-hydroxy-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoate
CID 159887668

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate (CID 158069547) is methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate is COC(=O)c1ccc(Cc2ccc3c(c2)C(C)(C)CCC3(C)C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate?
The InChIKey is JHJNGYLQQMIRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO2/c1-22(2)10-11-23(3,4)19-13-15(7-9-18(19)22)12-16-6-8-17(20(24)14-16)21(25)26-5/h6-9,13-14H,10-12H2,1-5H3.
What are the key properties of methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate?
methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate has a molecular weight of 354.47 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoate is sourced from PubChem (CID 158069547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).