methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate

C28H21F3O2 — CID 162401082

IUPACmethyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCc2c1cc1ccccc1c2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H21F3O2/c1-33-26(32)27(20-8-3-2-4-9-20)16-15-23-24(27)17-19-7-5-6-10-22(19)25(23)18-11-13-21(14-12-18)28(29,30)31/h2-14,17H,15-16H2,1H3
InChIKeyHEUYGKHVUQTTIW-UHFFFAOYSA-N
MW446.47 g/mol
LogP6.93
Rot. Bonds3

About methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate

methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate (PubChem CID 162401082) has the molecular formula C28H21F3O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate
PubChem CID162401082
Molecular FormulaC28H21F3O2
Molecular Weight446.47 g/mol
Exact Mass446.15
IUPAC Namemethyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCc2c1cc1ccccc1c2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H21F3O2/c1-33-26(32)27(20-8-3-2-4-9-20)16-15-23-24(27)17-19-7-5-6-10-22(19)25(23)18-11-13-21(14-12-18)28(29,30)31/h2-14,17H,15-16H2,1H3
InChIKeyHEUYGKHVUQTTIW-UHFFFAOYSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate?
The IUPAC name of methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate (CID 162401082) is methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate?
The canonical SMILES for methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate is COC(=O)C1(c2ccccc2)CCc2c1cc1ccccc1c2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate?
The InChIKey is HEUYGKHVUQTTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3O2/c1-33-26(32)27(20-8-3-2-4-9-20)16-15-23-24(27)17-19-7-5-6-10-22(19)25(23)18-11-13-21(14-12-18)28(29,30)31/h2-14,17H,15-16H2,1H3.
What are the key properties of methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate?
methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydrocyclopenta[b]naphthalene-1-carboxylate is sourced from PubChem (CID 162401082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).