(E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid

C25H25F3O2 — CID 154656084

IUPAC(E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1C(F)(F)F)C(C)(C)C=CC2(C)C
InChIInChI=1S/C25H25F3O2/c1-15-12-20-21(24(4,5)11-10-23(20,2)3)14-17(15)18-13-16(7-9-22(29)30)6-8-19(18)25(26,27)28/h6-14H,1-5H3,(H,29,30)/b9-7+
InChIKeyDJJJLUPXASJWAC-VQHVLOKHSA-N
MW414.47 g/mol
LogP6.90
Rot. Bonds3

About (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 154656084) has the molecular formula C25H25F3O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID154656084
Molecular FormulaC25H25F3O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1C(F)(F)F)C(C)(C)C=CC2(C)C
InChIInChI=1S/C25H25F3O2/c1-15-12-20-21(24(4,5)11-10-23(20,2)3)14-17(15)18-13-16(7-9-22(29)30)6-8-19(18)25(26,27)28/h6-14H,1-5H3,(H,29,30)/b9-7+
InChIKeyDJJJLUPXASJWAC-VQHVLOKHSA-N
XLogP6.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 154656084) is (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid is Cc1cc2c(cc1-c1cc(/C=C/C(=O)O)ccc1C(F)(F)F)C(C)(C)C=CC2(C)C.
What is the InChIKey of (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is DJJJLUPXASJWAC-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H25F3O2/c1-15-12-20-21(24(4,5)11-10-23(20,2)3)14-17(15)18-13-16(7-9-22(29)30)6-8-19(18)25(26,27)28/h6-14H,1-5H3,(H,29,30)/b9-7+.
What are the key properties of (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 414.47 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,5,5,8,8-pentamethylnaphthalen-2-yl)-4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 154656084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).