methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate

C31H29NO3 — CID 70692191

IUPACmethyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)C2CCC1CC2
InChIInChI=1S/C31H29NO3/c1-34-30(33)27-18-17-26(35-20-25-16-11-21-7-5-6-10-29(21)32-25)19-28(27)31(22-8-3-2-4-9-22)23-12-13-24(31)15-14-23/h2-11,16-19,23-24H,12-15,20H2,1H3
InChIKeyZZLRTMUHTKWASB-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.71
Rot. Bonds6

About methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70692191) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70692191
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Namemethyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)C2CCC1CC2
InChIInChI=1S/C31H29NO3/c1-34-30(33)27-18-17-26(35-20-25-16-11-21-7-5-6-10-29(21)32-25)19-28(27)31(22-8-3-2-4-9-22)23-12-13-24(31)15-14-23/h2-11,16-19,23-24H,12-15,20H2,1H3
InChIKeyZZLRTMUHTKWASB-UHFFFAOYSA-N
XLogP6.71
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate (CID 70692191) is methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)C2CCC1CC2.
What is the InChIKey of methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is ZZLRTMUHTKWASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c1-34-30(33)27-18-17-26(35-20-25-16-11-21-7-5-6-10-29(21)32-25)19-28(27)31(22-8-3-2-4-9-22)23-12-13-24(31)15-14-23/h2-11,16-19,23-24H,12-15,20H2,1H3.
What are the key properties of methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 463.58 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70692191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).