phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

C31H18F6O2 — CID 102173481

IUPACphenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H18F6O2/c32-30(33,34)21-14-10-19(11-15-21)26-18-27(29(38)39-23-6-2-1-3-7-23)28(25-9-5-4-8-24(25)26)20-12-16-22(17-13-20)31(35,36)37/h1-18H
InChIKeyFFZOCCBVFXWGSS-UHFFFAOYSA-N
MW536.47 g/mol
LogP9.43
Rot. Bonds4

About phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate

phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (PubChem CID 102173481) has the molecular formula C31H18F6O2 and a molecular weight of 536.47 g/mol. Its IUPAC name is phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
PubChem CID102173481
Molecular FormulaC31H18F6O2
Molecular Weight536.47 g/mol
Exact Mass536.12
IUPAC Namephenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H18F6O2/c32-30(33,34)21-14-10-19(11-15-21)26-18-27(29(38)39-23-6-2-1-3-7-23)28(25-9-5-4-8-24(25)26)20-12-16-22(17-13-20)31(35,36)37/h1-18H
InChIKeyFFZOCCBVFXWGSS-UHFFFAOYSA-N
XLogP9.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Difenacoum
CID 54676884
Flocoumafen
CID 54698175
2-Naphthyl benzoate
CID 66734
2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11415057
2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one
CID 11471812
(E)-1-(2-ethoxyphenyl)-3-phenanthren-9-ylprop-2-en-1-one
CID 118732203
1-Naphthalenol, 1-benzoate
CID 69086
2-Phenyl-3H-naphtho(2,1-b)pyran-3-one
CID 160984
2-Benzylbenzo[f]chromen-3-one
CID 10731937
2-(Naphthalen-2-yl)-4H-benzopyran-4-one
CID 623336
7-[3-(4-Methoxy-tetrahydro-pyran-4-yl)-phenoxymethyl]-4-phenyl-3H-naphtho[2,3-c]furan-1-one
CID 9982617
Cyp1B1-IN-2
CID 137636500

Frequently Asked Questions

What is the IUPAC name of phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate (CID 102173481) is phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is O=C(Oc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
The InChIKey is FFZOCCBVFXWGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F6O2/c32-30(33,34)21-14-10-19(11-15-21)26-18-27(29(38)39-23-6-2-1-3-7-23)28(25-9-5-4-8-24(25)26)20-12-16-22(17-13-20)31(35,36)37/h1-18H.
What are the key properties of phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate?
phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate has a molecular weight of 536.47 g/mol, XLogP of 9.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,4-bis[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 102173481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).