methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

C32H28F3NO3 — CID 70690035

IUPACmethyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C(F)(F)F)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C32H28F3NO3/c1-38-30(37)27-14-13-26(39-19-25-12-10-21-5-2-3-8-29(21)36-25)17-28(27)31(18-20-9-11-23(31)15-20)22-6-4-7-24(16-22)32(33,34)35/h2-8,10,12-14,16-17,20,23H,9,11,15,18-19H2,1H3/t20-,23-,31-/m0/s1
InChIKeyVSNLJPPBLOXCJI-ULCKYHQRSA-N
MW531.57 g/mol
LogP7.73
Rot. Bonds6

About methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate

methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (PubChem CID 70690035) has the molecular formula C32H28F3NO3 and a molecular weight of 531.57 g/mol. Its IUPAC name is methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
PubChem CID70690035
Molecular FormulaC32H28F3NO3
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Namemethyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C(F)(F)F)c2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C32H28F3NO3/c1-38-30(37)27-14-13-26(39-19-25-12-10-21-5-2-3-8-29(21)36-25)17-28(27)31(18-20-9-11-23(31)15-20)22-6-4-7-24(16-22)32(33,34)35/h2-8,10,12-14,16-17,20,23H,9,11,15,18-19H2,1H3/t20-,23-,31-/m0/s1
InChIKeyVSNLJPPBLOXCJI-ULCKYHQRSA-N
XLogP7.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The IUPAC name of methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate (CID 70690035) is methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate.
What is the SMILES notation for methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The canonical SMILES for methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C(F)(F)F)c2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
The InChIKey is VSNLJPPBLOXCJI-ULCKYHQRSA-N. The full InChI is InChI=1S/C32H28F3NO3/c1-38-30(37)27-14-13-26(39-19-25-12-10-21-5-2-3-8-29(21)36-25)17-28(27)31(18-20-9-11-23(31)15-20)22-6-4-7-24(16-22)32(33,34)35/h2-8,10,12-14,16-17,20,23H,9,11,15,18-19H2,1H3/t20-,23-,31-/m0/s1.
What are the key properties of methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate?
methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate has a molecular weight of 531.57 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate is sourced from PubChem (CID 70690035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).