2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane

C21H23FO2 — CID 176739878

IUPAC2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane
SMILESCC#Cc1c(F)ccc2cc(C)cc(C3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C21H23FO2/c1-7-8-15-17(22)10-9-14-11-13(2)12-16(18(14)15)19-23-20(3,4)21(5,6)24-19/h9-12,19H,1-6H3
InChIKeySRGJULKEIJXVQQ-UHFFFAOYSA-N
MW326.41 g/mol
LogP5.26
Rot. Bonds1

About 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane

2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane (PubChem CID 176739878) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane.

Molecular Properties

Compound Name2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane
PubChem CID176739878
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane
SMILESCC#Cc1c(F)ccc2cc(C)cc(C3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C21H23FO2/c1-7-8-15-17(22)10-9-14-11-13(2)12-16(18(14)15)19-23-20(3,4)21(5,6)24-19/h9-12,19H,1-6H3
InChIKeySRGJULKEIJXVQQ-UHFFFAOYSA-N
XLogP5.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-prop-1-ynyl-4-sulfanylnaphthalen-2-ol
CID 170081321
4-fluoro-3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)benzonitrile
CID 146034973
6-fluoro-4-propan-2-yl-5-prop-1-ynylnaphthalen-2-ol
CID 170081699
8-ethyl-1-ethynyl-2-fluoro-6-methylnaphthalene
CID 170619043
8-bromo-1,2-difluoro-6-methylnaphthalene
CID 174273019
5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine
CID 176919371
2-(2,3-difluoro-5-methylphenyl)oxirane
CID 88927926
2-chloro-8-ethynyl-7-fluoro-3-methyl-1-propan-2-ylnaphthalene
CID 178101533
1,8-difluoro-3-methylnaphthalene
CID 138605074
ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
CID 171613571
6-fluoro-2-methyl-3-(oxiran-2-yl)benzonitrile
CID 86647307
6-fluoro-7-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 56973262

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane?
The IUPAC name of 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane (CID 176739878) is 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane.
What is the SMILES notation for 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane?
The canonical SMILES for 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane is CC#Cc1c(F)ccc2cc(C)cc(C3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane?
The InChIKey is SRGJULKEIJXVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2/c1-7-8-15-17(22)10-9-14-11-13(2)12-16(18(14)15)19-23-20(3,4)21(5,6)24-19/h9-12,19H,1-6H3.
What are the key properties of 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane?
2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane has a molecular weight of 326.41 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane is sourced from PubChem (CID 176739878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).