methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate

C50H54N2O6 — CID 161335113

IUPACmethyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
SMILESCOC(=O)C(CC1CCCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1.COC(=O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1
InChIInChI=1S/C26H29NO3.C24H25NO3/c1-29-26(28)24(17-19-7-3-2-4-8-19)20-12-15-23(16-13-20)30-18-22-14-11-21-9-5-6-10-25(21)27-22;1-27-24(26)23(18-7-2-3-8-18)19-11-14-21(15-12-19)28-16-20-13-10-17-6-4-5-9-22(17)25-20/h5-6,9-16,19,24H,2-4,7-8,17-18H2,1H3;4-6,9-15,18,23H,2-3,7-8,16H2,1H3
InChIKeyVLXUGDJDLWTTCB-UHFFFAOYSA-N
MW778.99 g/mol
LogP11.30
Rot. Bonds13

About methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate

methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate (PubChem CID 161335113) has the molecular formula C50H54N2O6 and a molecular weight of 778.99 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
PubChem CID161335113
Molecular FormulaC50H54N2O6
Molecular Weight778.99 g/mol
Exact Mass778.40
IUPAC Namemethyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
SMILESCOC(=O)C(CC1CCCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1.COC(=O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1
InChIInChI=1S/C26H29NO3.C24H25NO3/c1-29-26(28)24(17-19-7-3-2-4-8-19)20-12-15-23(16-13-20)30-18-22-14-11-21-9-5-6-10-25(21)27-22;1-27-24(26)23(18-7-2-3-8-18)19-11-14-21(15-12-19)28-16-20-13-10-17-6-4-5-9-22(17)25-20/h5-6,9-16,19,24H,2-4,7-8,17-18H2,1H3;4-6,9-15,18,23H,2-3,7-8,16H2,1H3
InChIKeyVLXUGDJDLWTTCB-UHFFFAOYSA-N
XLogP11.30
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.99
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate with MolForge

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Related Compounds

methyl N-[2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetyl]-N-methylcarbamate
CID 67719075
O-[2-cyclohexyl-1-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]hydroxylamine
CID 10619562
2-cycloheptyl-N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 19737370
methyl 2-[3-[(4-methylphenyl)sulfonylamino]cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate
CID 67704197
acetyl-aminooxy-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methyl]-hydroxyazanium
CID 173332529
2-[3-(methanesulfonamido)cyclopentyl]-2-[4-(quinolin-2-ylmethoxy)phenyl]acetic acid
CID 67704199
(2E)-2-[cycloheptyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
CID 10765188
2-[2-cycloheptyl-2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]oxaziridine-3-carboxylic acid
CID 54320479
methyl 1-[4-(quinolin-2-ylmethoxy)phenyl]cyclopentane-1-carboxylate
CID 15052569
2-cycloheptyl-2-[3-(2-methylpropyl)-4-(quinolin-2-ylmethoxy)phenyl]acetic acid
CID 15234441
methyl (2R)-2-cyclohexyl-2-(4-hydroxyphenyl)acetate
CID 125106455
2-[cyclopentyl-[4-(quinolin-2-ylmethoxy)phenyl]methyl]oxaziridine-3-carbaldehyde
CID 57218822

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
The IUPAC name of methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate (CID 161335113) is methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate.
What is the SMILES notation for methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
The canonical SMILES for methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate is COC(=O)C(CC1CCCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1.COC(=O)C(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCC1.
What is the InChIKey of methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
The InChIKey is VLXUGDJDLWTTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3.C24H25NO3/c1-29-26(28)24(17-19-7-3-2-4-8-19)20-12-15-23(16-13-20)30-18-22-14-11-21-9-5-6-10-25(21)27-22;1-27-24(26)23(18-7-2-3-8-18)19-11-14-21(15-12-19)28-16-20-13-10-17-6-4-5-9-22(17)25-20/h5-6,9-16,19,24H,2-4,7-8,17-18H2,1H3;4-6,9-15,18,23H,2-3,7-8,16H2,1H3.
What are the key properties of methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate?
methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate has a molecular weight of 778.99 g/mol, XLogP of 11.30, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-[4-(quinolin-2-ylmethoxy)phenyl]propanoate;methyl 2-cyclopentyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetate is sourced from PubChem (CID 161335113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).