methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate

C24H16F6O3 — CID 10576157

IUPACmethyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate
SMILESCOC(=O)C1OCc2c(-c3ccccc3)cccc2-c2c1cc(C(F)(F)F)cc2C(F)(F)F
InChIInChI=1S/C24H16F6O3/c1-32-22(31)21-17-10-14(23(25,26)27)11-19(24(28,29)30)20(17)16-9-5-8-15(18(16)12-33-21)13-6-3-2-4-7-13/h2-11,21H,12H2,1H3
InChIKeyGHXOXKFRBGBPPW-UHFFFAOYSA-N
MW466.38 g/mol
LogP6.80
Rot. Bonds2

About methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate

methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate (PubChem CID 10576157) has the molecular formula C24H16F6O3 and a molecular weight of 466.38 g/mol. Its IUPAC name is methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate
PubChem CID10576157
Molecular FormulaC24H16F6O3
Molecular Weight466.38 g/mol
Exact Mass466.10
IUPAC Namemethyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate
SMILESCOC(=O)C1OCc2c(-c3ccccc3)cccc2-c2c1cc(C(F)(F)F)cc2C(F)(F)F
InChIInChI=1S/C24H16F6O3/c1-32-22(31)21-17-10-14(23(25,26)27)11-19(24(28,29)30)20(17)16-9-5-8-15(18(16)12-33-21)13-6-3-2-4-7-13/h2-11,21H,12H2,1H3
InChIKeyGHXOXKFRBGBPPW-UHFFFAOYSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate?
The IUPAC name of methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate (CID 10576157) is methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate.
What is the SMILES notation for methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate?
The canonical SMILES for methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate is COC(=O)C1OCc2c(-c3ccccc3)cccc2-c2c1cc(C(F)(F)F)cc2C(F)(F)F.
What is the InChIKey of methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate?
The InChIKey is GHXOXKFRBGBPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6O3/c1-32-22(31)21-17-10-14(23(25,26)27)11-19(24(28,29)30)20(17)16-9-5-8-15(18(16)12-33-21)13-6-3-2-4-7-13/h2-11,21H,12H2,1H3.
What are the key properties of methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate?
methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-phenyl-1,3-bis(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzoxepine-5-carboxylate is sourced from PubChem (CID 10576157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).