9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate

C32H35NO4 — CID 22445810

IUPAC9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(-c2ccc(COc3ccccc3C#N)cc2)cc1
InChIInChI=1S/C32H35NO4/c1-2-32(34)36-23-11-7-5-3-4-6-10-22-35-30-20-18-28(19-21-30)27-16-14-26(15-17-27)25-37-31-13-9-8-12-29(31)24-33/h2,8-9,12-21H,1,3-7,10-11,22-23,25H2
InChIKeyIBFFDSQFQQBCBU-UHFFFAOYSA-N
MW497.64 g/mol
LogP7.64
Rot. Bonds16

About 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate

9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate (PubChem CID 22445810) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate.

Molecular Properties

Compound Name9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate
PubChem CID22445810
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(-c2ccc(COc3ccccc3C#N)cc2)cc1
InChIInChI=1S/C32H35NO4/c1-2-32(34)36-23-11-7-5-3-4-6-10-22-35-30-20-18-28(19-21-30)27-16-14-26(15-17-27)25-37-31-13-9-8-12-29(31)24-33/h2,8-9,12-21H,1,3-7,10-11,22-23,25H2
InChIKeyIBFFDSQFQQBCBU-UHFFFAOYSA-N
XLogP7.64
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.64
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

(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
11-[2-[4-[[4-cyano-2-[[4-[5-(11-prop-2-enoyloxyundecoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyundecyl prop-2-enoate
CID 18979472
6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate
CID 18979515
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate?
The IUPAC name of 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate (CID 22445810) is 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate.
What is the SMILES notation for 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate?
The canonical SMILES for 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate is C=CC(=O)OCCCCCCCCCOc1ccc(-c2ccc(COc3ccccc3C#N)cc2)cc1.
What is the InChIKey of 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate?
The InChIKey is IBFFDSQFQQBCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4/c1-2-32(34)36-23-11-7-5-3-4-6-10-22-35-30-20-18-28(19-21-30)27-16-14-26(15-17-27)25-37-31-13-9-8-12-29(31)24-33/h2,8-9,12-21H,1,3-7,10-11,22-23,25H2.
What are the key properties of 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate?
9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate has a molecular weight of 497.64 g/mol, XLogP of 7.64, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate is sourced from PubChem (CID 22445810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).