11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate

C32H45NO4 — CID 21461577

IUPAC11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(COC3CCCCC3)cc2)nc1
InChIInChI=1S/C32H45NO4/c1-2-32(34)36-24-14-9-7-5-3-4-6-8-13-23-35-30-21-22-31(33-25-30)28-19-17-27(18-20-28)26-37-29-15-11-10-12-16-29/h2,17-22,25,29H,1,3-16,23-24,26H2
InChIKeyOYDIPHFKLPLBOL-UHFFFAOYSA-N
MW507.72 g/mol
LogP8.22
Rot. Bonds18

About 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate

11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate (PubChem CID 21461577) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate.

Molecular Properties

Compound Name11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate
PubChem CID21461577
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(COC3CCCCC3)cc2)nc1
InChIInChI=1S/C32H45NO4/c1-2-32(34)36-24-14-9-7-5-3-4-6-8-13-23-35-30-21-22-31(33-25-30)28-19-17-27(18-20-28)26-37-29-15-11-10-12-16-29/h2,17-22,25,29H,1,3-16,23-24,26H2
InChIKeyOYDIPHFKLPLBOL-UHFFFAOYSA-N
XLogP8.22
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 58.22
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

7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
CID 21461537
3-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxypropyl prop-2-enoate
CID 21461571
3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate
CID 22880289
[(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate
CID 139713349
12-[4-[4-[[(2S,3S)-3-[[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]phenoxy]dodecyl prop-2-enoate
CID 22940542
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 19809963
[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 19809890
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate
CID 54025851
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
cyclohexyl (E)-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 166880070
5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid
CID 59683870

Frequently Asked Questions

What is the IUPAC name of 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate?
The IUPAC name of 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate (CID 21461577) is 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate.
What is the SMILES notation for 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate?
The canonical SMILES for 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(COC3CCCCC3)cc2)nc1.
What is the InChIKey of 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate?
The InChIKey is OYDIPHFKLPLBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4/c1-2-32(34)36-24-14-9-7-5-3-4-6-8-13-23-35-30-21-22-31(33-25-30)28-19-17-27(18-20-28)26-37-29-15-11-10-12-16-29/h2,17-22,25,29H,1,3-16,23-24,26H2.
What are the key properties of 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate?
11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate has a molecular weight of 507.72 g/mol, XLogP of 8.22, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate is sourced from PubChem (CID 21461577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).