12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate

C33H47NO4 — CID 21461609

IUPAC12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2ccc(COC3CCCCC3)cc2)nc1
InChIInChI=1S/C33H47NO4/c1-2-33(35)37-25-15-10-8-6-4-3-5-7-9-14-24-36-31-22-23-32(34-26-31)29-20-18-28(19-21-29)27-38-30-16-12-11-13-17-30/h2,18-23,26,30H,1,3-17,24-25,27H2
InChIKeyPRQACWJZPKSEPY-UHFFFAOYSA-N
MW521.74 g/mol
LogP8.61
Rot. Bonds19

About 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate

12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate (PubChem CID 21461609) has the molecular formula C33H47NO4 and a molecular weight of 521.74 g/mol. Its IUPAC name is 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate.

Molecular Properties

Compound Name12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate
PubChem CID21461609
Molecular FormulaC33H47NO4
Molecular Weight521.74 g/mol
Exact Mass521.35
IUPAC Name12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2ccc(COC3CCCCC3)cc2)nc1
InChIInChI=1S/C33H47NO4/c1-2-33(35)37-25-15-10-8-6-4-3-5-7-9-14-24-36-31-22-23-32(34-26-31)29-20-18-28(19-21-29)27-38-30-16-12-11-13-17-30/h2,18-23,26,30H,1,3-17,24-25,27H2
InChIKeyPRQACWJZPKSEPY-UHFFFAOYSA-N
XLogP8.61
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Bisacodyl
CID 2391
Aqw-051
CID 50914822
8-quinolyl (2Z)-3-phenylprop-2-enoate
CID 1550199
2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973809
quinolin-8-yl (E)-3-phenylprop-2-enoate
CID 701842
(Z)-3-[5-[(4-fluorophenyl)methoxy]-2-pyridyl]-2-hydroxy-prop-2-enoic acid
CID 135411108
3,4-Dimethylbenzoic acid (6-methyl-3-pyridinyl) ester
CID 3242485
Diethyl-(2-{4-[5-(4-methoxy-phenyl)-pyridin-2-ylethynyl]-phenoxy}-ethyl)-amine
CID 59835766
US10155760, Example 65
CID 118429839
US10155760, Example 228
CID 118429881
2-(4-Methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine
CID 134817809
3-Benzyloxypyridine
CID 10012635

Frequently Asked Questions

What is the IUPAC name of 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate?
The IUPAC name of 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate (CID 21461609) is 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate.
What is the SMILES notation for 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate?
The canonical SMILES for 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc(-c2ccc(COC3CCCCC3)cc2)nc1.
What is the InChIKey of 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate?
The InChIKey is PRQACWJZPKSEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO4/c1-2-33(35)37-25-15-10-8-6-4-3-5-7-9-14-24-36-31-22-23-32(34-26-31)29-20-18-28(19-21-29)27-38-30-16-12-11-13-17-30/h2,18-23,26,30H,1,3-17,24-25,27H2.
What are the key properties of 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate?
12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate has a molecular weight of 521.74 g/mol, XLogP of 8.61, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]dodecyl prop-2-enoate is sourced from PubChem (CID 21461609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).