(2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate

C28H31NO4 — CID 67676741

IUPAC(2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
SMILESC=CC(=O)OCCCC1CCC(CCc2ccc(C(=O)Oc3ccccc3C#N)cc2)CC1
InChIInChI=1S/C28H31NO4/c1-2-27(30)32-19-5-6-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)28(31)33-26-8-4-3-7-25(26)20-29/h2-4,7-8,15-18,21-22H,1,5-6,9-14,19H2
InChIKeyUDIFWPDIJWNDHQ-UHFFFAOYSA-N
MW445.56 g/mol
LogP6.03
Rot. Bonds10

About (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate

(2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate (PubChem CID 67676741) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate.

Molecular Properties

Compound Name(2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
PubChem CID67676741
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name(2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
SMILESC=CC(=O)OCCCC1CCC(CCc2ccc(C(=O)Oc3ccccc3C#N)cc2)CC1
InChIInChI=1S/C28H31NO4/c1-2-27(30)32-19-5-6-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)28(31)33-26-8-4-3-7-25(26)20-29/h2-4,7-8,15-18,21-22H,1,5-6,9-14,19H2
InChIKeyUDIFWPDIJWNDHQ-UHFFFAOYSA-N
XLogP6.03
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.03
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate with MolForge

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Related Compounds

[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
CID 70119068
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802
[4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate
CID 18979607
3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate
CID 70118655
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
CID 54375017
9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate
CID 22445810
(2-cyanophenyl) 4-fluorobenzoate
CID 7934940
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 159577137

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate?
The IUPAC name of (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate (CID 67676741) is (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate.
What is the SMILES notation for (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate?
The canonical SMILES for (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate is C=CC(=O)OCCCC1CCC(CCc2ccc(C(=O)Oc3ccccc3C#N)cc2)CC1.
What is the InChIKey of (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate?
The InChIKey is UDIFWPDIJWNDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-2-27(30)32-19-5-6-21-9-11-22(12-10-21)13-14-23-15-17-24(18-16-23)28(31)33-26-8-4-3-7-25(26)20-29/h2-4,7-8,15-18,21-22H,1,5-6,9-14,19H2.
What are the key properties of (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate?
(2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate has a molecular weight of 445.56 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate is sourced from PubChem (CID 67676741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).