6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid

C27H26F2O2 — CID 10574148

IUPAC6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=C(F)F)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIInChI=1S/C27H26F2O2/c1-26(2)11-12-27(3,4)22-15-19(9-10-21(22)26)23(24(28)29)18-7-5-17-14-20(25(30)31)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,30,31)
InChIKeyYAOCMPZJJFLOJV-UHFFFAOYSA-N
MW420.50 g/mol
LogP7.54
Rot. Bonds3

About 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid

6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid (PubChem CID 10574148) has the molecular formula C27H26F2O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid
PubChem CID10574148
Molecular FormulaC27H26F2O2
Molecular Weight420.50 g/mol
Exact Mass420.19
IUPAC Name6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(=C(F)F)c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIInChI=1S/C27H26F2O2/c1-26(2)11-12-27(3,4)22-15-19(9-10-21(22)26)23(24(28)29)18-7-5-17-14-20(25(30)31)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,30,31)
InChIKeyYAOCMPZJJFLOJV-UHFFFAOYSA-N
XLogP7.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid (CID 10574148) is 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid is CC1(C)CCC(C)(C)c2cc(C(=C(F)F)c3ccc4cc(C(=O)O)ccc4c3)ccc21.
What is the InChIKey of 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid?
The InChIKey is YAOCMPZJJFLOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O2/c1-26(2)11-12-27(3,4)22-15-19(9-10-21(22)26)23(24(28)29)18-7-5-17-14-20(25(30)31)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,30,31).
What are the key properties of 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid?
6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid has a molecular weight of 420.50 g/mol, XLogP of 7.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-difluoro-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 10574148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).