tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate

C23H23FO2 — CID 174447857

IUPACtert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2c(ccc3c2ccc2c(F)cccc23)C1
InChIInChI=1S/C23H23FO2/c1-23(2,3)26-22(25)15-8-9-16-14(13-15)7-10-19-17-5-4-6-21(24)20(17)12-11-18(16)19/h4-7,10-12,15H,8-9,13H2,1-3H3
InChIKeyPQDUOPSWGSGCSJ-UHFFFAOYSA-N
MW350.43 g/mol
LogP5.58
Rot. Bonds1

About tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate

tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate (PubChem CID 174447857) has the molecular formula C23H23FO2 and a molecular weight of 350.43 g/mol. Its IUPAC name is tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate
PubChem CID174447857
Molecular FormulaC23H23FO2
Molecular Weight350.43 g/mol
Exact Mass350.17
IUPAC Nametert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2c(ccc3c2ccc2c(F)cccc23)C1
InChIInChI=1S/C23H23FO2/c1-23(2,3)26-22(25)15-8-9-16-14(13-15)7-10-19-17-5-4-6-21(24)20(17)12-11-18(16)19/h4-7,10-12,15H,8-9,13H2,1-3H3
InChIKeyPQDUOPSWGSGCSJ-UHFFFAOYSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
CID 174377147
methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 70230270
2-(2-bromo-6-fluorophenoxy)-1,2,3,4-tetrahydrochrysene
CID 174619440
tert-butyl (1S)-3-methylidenecyclopentane-1-carboxylate
CID 58332012
tert-butyl 7-fluoro-2,3-dihydro-1-benzofuran-2-carboxylate
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(2,6-difluorophenyl) cyclopropanecarboxylate
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1-[1-(5-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl)-2-methylpropan-2-yl]-4-fluoronaphthalene
CID 170193089
tert-butyl cyclopropanecarboxylate
CID 157212632
2-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174535991
tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 171061967
tert-butyl N-(6-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamate
CID 155190208
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CID 129371703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate?
The IUPAC name of tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate (CID 174447857) is tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate?
The canonical SMILES for tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate is CC(C)(C)OC(=O)C1CCc2c(ccc3c2ccc2c(F)cccc23)C1.
What is the InChIKey of tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate?
The InChIKey is PQDUOPSWGSGCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO2/c1-23(2,3)26-22(25)15-8-9-16-14(13-15)7-10-19-17-5-4-6-21(24)20(17)12-11-18(16)19/h4-7,10-12,15H,8-9,13H2,1-3H3.
What are the key properties of tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate?
tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate has a molecular weight of 350.43 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-fluoro-1,2,3,4-tetrahydrochrysene-2-carboxylate is sourced from PubChem (CID 174447857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).