methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate

C31H31NO3 — CID 70690036

IUPACmethyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H31NO3/c1-34-31(33)27-19-18-26(35-21-25-17-16-22-10-8-9-15-29(22)32-25)20-28(27)30(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2,4-5,8-12,15-20,24,30H,3,6-7,13-14,21H2,1H3
InChIKeyUGTDPSJHLNICDW-UHFFFAOYSA-N
MW465.59 g/mol
LogP7.31
Rot. Bonds7

About methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate

methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate (PubChem CID 70690036) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate
PubChem CID70690036
Molecular FormulaC31H31NO3
Molecular Weight465.59 g/mol
Exact Mass465.23
IUPAC Namemethyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C1CCCCC1
InChIInChI=1S/C31H31NO3/c1-34-31(33)27-19-18-26(35-21-25-17-16-22-10-8-9-15-29(22)32-25)20-28(27)30(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2,4-5,8-12,15-20,24,30H,3,6-7,13-14,21H2,1H3
InChIKeyUGTDPSJHLNICDW-UHFFFAOYSA-N
XLogP7.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate?
The IUPAC name of methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate (CID 70690036) is methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate.
What is the SMILES notation for methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate?
The canonical SMILES for methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate is COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C1CCCCC1.
What is the InChIKey of methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate?
The InChIKey is UGTDPSJHLNICDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3/c1-34-31(33)27-19-18-26(35-21-25-17-16-22-10-8-9-15-29(22)32-25)20-28(27)30(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2,4-5,8-12,15-20,24,30H,3,6-7,13-14,21H2,1H3.
What are the key properties of methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate?
methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate has a molecular weight of 465.59 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclohexyl(phenyl)methyl]-4-(quinolin-2-ylmethoxy)benzoate is sourced from PubChem (CID 70690036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).