benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate

C30H36N2O3 — CID 139420040

IUPACbenzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(Oc2cc(C3CCCCCCC3)cc3nccnc23)CC1
InChIInChI=1S/C30H36N2O3/c33-30(34-21-22-9-5-4-6-10-22)24-13-15-26(16-14-24)35-28-20-25(19-27-29(28)32-18-17-31-27)23-11-7-2-1-3-8-12-23/h4-6,9-10,17-20,23-24,26H,1-3,7-8,11-16,21H2
InChIKeyKEEYNLTWWYIAJT-UHFFFAOYSA-N
MW472.63 g/mol
LogP7.14
Rot. Bonds6

About benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate

benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate (PubChem CID 139420040) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate
PubChem CID139420040
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Namebenzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(Oc2cc(C3CCCCCCC3)cc3nccnc23)CC1
InChIInChI=1S/C30H36N2O3/c33-30(34-21-22-9-5-4-6-10-22)24-13-15-26(16-14-24)35-28-20-25(19-27-29(28)32-18-17-31-27)23-11-7-2-1-3-8-12-23/h4-6,9-10,17-20,23-24,26H,1-3,7-8,11-16,21H2
InChIKeyKEEYNLTWWYIAJT-UHFFFAOYSA-N
XLogP7.14
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl 4-(4-phenylmethoxyphenyl)cyclohexane-1-carboxylate
CID 18655707
5-(4-iodocyclohexyl)oxy-7-(3-methylcyclononyl)quinoxaline
CID 139420060
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
methyl 4-(7-morpholin-4-ylquinoxalin-5-yl)oxycyclohexane-1-carboxylate
CID 86282798
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
(3-cyclopentyloxy-4-methoxyphenyl)methyl cyclohexanecarboxylate
CID 174456641
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
4-(7-morpholin-4-ylquinoxalin-5-yl)oxy-N-phenylcyclohexane-1-carboxamide
CID 90443929

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate (CID 139420040) is benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate is O=C(OCc1ccccc1)C1CCC(Oc2cc(C3CCCCCCC3)cc3nccnc23)CC1.
What is the InChIKey of benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate?
The InChIKey is KEEYNLTWWYIAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c33-30(34-21-22-9-5-4-6-10-22)24-13-15-26(16-14-24)35-28-20-25(19-27-29(28)32-18-17-31-27)23-11-7-2-1-3-8-12-23/h4-6,9-10,17-20,23-24,26H,1-3,7-8,11-16,21H2.
What are the key properties of benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate?
benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate has a molecular weight of 472.63 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(7-cyclooctylquinoxalin-5-yl)oxycyclohexane-1-carboxylate is sourced from PubChem (CID 139420040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).