methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate

C24H28O3 — CID 146325637

IUPACmethyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C3(C)C4CCCC3CCC4)cc2)cc1
InChIInChI=1S/C24H28O3/c1-24(18-5-3-6-19(24)8-4-7-18)20-11-15-22(16-12-20)27-21-13-9-17(10-14-21)23(25)26-2/h9-16,18-19H,3-8H2,1-2H3
InChIKeyLKDUBSBTWSARBH-UHFFFAOYSA-N
MW364.49 g/mol
LogP6.12
Rot. Bonds4

About methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate

methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate (PubChem CID 146325637) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate
PubChem CID146325637
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Namemethyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C3(C)C4CCCC3CCC4)cc2)cc1
InChIInChI=1S/C24H28O3/c1-24(18-5-3-6-19(24)8-4-7-18)20-11-15-22(16-12-20)27-21-13-9-17(10-14-21)23(25)26-2/h9-16,18-19H,3-8H2,1-2H3
InChIKeyLKDUBSBTWSARBH-UHFFFAOYSA-N
XLogP6.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate with MolForge

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Related Compounds

methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
6-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]pyridine-3-carboxamide
CID 146325556
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
methyl 4-(2-methyloxiran-2-yl)benzoate
CID 121218659
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-(1-hydroxycyclopentyl)benzoate
CID 130120514
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
methyl 4-[4-(aminomethyl)phenoxy]benzoate;hydrochloride
CID 155817718
methyl 4-piperidin-4-yloxybenzoate;hydrochloride
CID 53410621
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate?
The IUPAC name of methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate (CID 146325637) is methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate.
What is the SMILES notation for methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate?
The canonical SMILES for methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(C3(C)C4CCCC3CCC4)cc2)cc1.
What is the InChIKey of methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate?
The InChIKey is LKDUBSBTWSARBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-24(18-5-3-6-19(24)8-4-7-18)20-11-15-22(16-12-20)27-21-13-9-17(10-14-21)23(25)26-2/h9-16,18-19H,3-8H2,1-2H3.
What are the key properties of methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate?
methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate has a molecular weight of 364.49 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(9-methyl-9-bicyclo[3.3.1]nonanyl)phenoxy]benzoate is sourced from PubChem (CID 146325637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).