ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate

C30H21F3O2 — CID 135013316

IUPACethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccccc3C(F)(F)F)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C30H21F3O2/c1-2-35-29(34)20-17-15-19(16-18-20)27-23-11-5-3-9-21(23)22-10-4-6-12-24(22)28(27)25-13-7-8-14-26(25)30(31,32)33/h3-18H,2H2,1H3
InChIKeyHBOFQVUCGXFZOA-UHFFFAOYSA-N
MW470.49 g/mol
LogP8.52
Rot. Bonds4

About ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate

ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate (PubChem CID 135013316) has the molecular formula C30H21F3O2 and a molecular weight of 470.49 g/mol. Its IUPAC name is ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate
PubChem CID135013316
Molecular FormulaC30H21F3O2
Molecular Weight470.49 g/mol
Exact Mass470.15
IUPAC Nameethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(-c3ccccc3C(F)(F)F)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C30H21F3O2/c1-2-35-29(34)20-17-15-19(16-18-20)27-23-11-5-3-9-21(23)22-10-4-6-12-24(22)28(27)25-13-7-8-14-26(25)30(31,32)33/h3-18H,2H2,1H3
InChIKeyHBOFQVUCGXFZOA-UHFFFAOYSA-N
XLogP8.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Zinc naphthenate
CID 13879901
Methyl 2-naphthoate
CID 137605
3,4,9,10-Perylenetetracarboxylic dianhydride
CID 67191
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Cobaltous 2-naphthenic acid
CID 14048876
Ethyl 2-naphthoate
CID 76363
Naphthalenecarboxylic acid, methyl ester
CID 120056
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186
(R)-4-(4-(2,2-difluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630568
(R)-4-(4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate?
The IUPAC name of ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate (CID 135013316) is ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate.
What is the SMILES notation for ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate?
The canonical SMILES for ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate is CCOC(=O)c1ccc(-c2c(-c3ccccc3C(F)(F)F)c3ccccc3c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate?
The InChIKey is HBOFQVUCGXFZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3O2/c1-2-35-29(34)20-17-15-19(16-18-20)27-23-11-5-3-9-21(23)22-10-4-6-12-24(22)28(27)25-13-7-8-14-26(25)30(31,32)33/h3-18H,2H2,1H3.
What are the key properties of ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate?
ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate has a molecular weight of 470.49 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate is sourced from PubChem (CID 135013316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).