4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid

C31H31F3O3 — CID 10301036

IUPAC4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(/C=C/c3ccc(C(=O)O)cc3)Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C31H31F3O3/c1-29(2)17-18-30(3,4)26-19-22(10-15-25(26)29)27(16-7-20-5-8-21(9-6-20)28(35)36)37-24-13-11-23(12-14-24)31(32,33)34/h5-16,19,27H,17-18H2,1-4H3,(H,35,36)/b16-7+
InChIKeyVCWSJGPOYBIWHC-FRKPEAEDSA-N
MW508.58 g/mol
LogP8.59
Rot. Bonds6

About 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid

4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid (PubChem CID 10301036) has the molecular formula C31H31F3O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid
PubChem CID10301036
Molecular FormulaC31H31F3O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(C(/C=C/c3ccc(C(=O)O)cc3)Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C31H31F3O3/c1-29(2)17-18-30(3,4)26-19-22(10-15-25(26)29)27(16-7-20-5-8-21(9-6-20)28(35)36)37-24-13-11-23(12-14-24)31(32,33)34/h5-16,19,27H,17-18H2,1-4H3,(H,35,36)/b16-7+
InChIKeyVCWSJGPOYBIWHC-FRKPEAEDSA-N
XLogP8.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid (CID 10301036) is 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid is CC1(C)CCC(C)(C)c2cc(C(/C=C/c3ccc(C(=O)O)cc3)Oc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid?
The InChIKey is VCWSJGPOYBIWHC-FRKPEAEDSA-N. The full InChI is InChI=1S/C31H31F3O3/c1-29(2)17-18-30(3,4)26-19-22(10-15-25(26)29)27(16-7-20-5-8-21(9-6-20)28(35)36)37-24-13-11-23(12-14-24)31(32,33)34/h5-16,19,27H,17-18H2,1-4H3,(H,35,36)/b16-7+.
What are the key properties of 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid?
4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid has a molecular weight of 508.58 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenoxy]prop-1-enyl]benzoic acid is sourced from PubChem (CID 10301036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).