[4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate

C66H79NO8 — CID 158679200

IUPAC[4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(C2CCC(C)CC2)CC1.C=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.C=CC(=O)Oc1ccc(C2CCC(C)CC2)cc1.C=CC(=O)Oc1ccc(C=CC2CCC(C)CC2)cc1
InChIInChI=1S/C18H22O2.C16H11NO2.C16H26O2.C16H20O2/c1-3-18(19)20-17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13;2*1-3-16(17)18-15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h3,8-15H,1,4-7H2,2H3;2-10H,1H2;3,12-15H,1,4-11H2,2H3;3,8-13H,1,4-7H2,2H3
InChIKeyIEXDQRKMVLJPMN-UHFFFAOYSA-N
MW1014.36 g/mol
LogP16.11
Rot. Bonds13

About [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate

[4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate (PubChem CID 158679200) has the molecular formula C66H79NO8 and a molecular weight of 1014.36 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate
PubChem CID158679200
Molecular FormulaC66H79NO8
Molecular Weight1014.36 g/mol
Exact Mass1013.58
IUPAC Name[4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate
SMILESC=CC(=O)OC1CCC(C2CCC(C)CC2)CC1.C=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.C=CC(=O)Oc1ccc(C2CCC(C)CC2)cc1.C=CC(=O)Oc1ccc(C=CC2CCC(C)CC2)cc1
InChIInChI=1S/C18H22O2.C16H11NO2.C16H26O2.C16H20O2/c1-3-18(19)20-17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13;2*1-3-16(17)18-15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h3,8-15H,1,4-7H2,2H3;2-10H,1H2;3,12-15H,1,4-11H2,2H3;3,8-13H,1,4-7H2,2H3
InChIKeyIEXDQRKMVLJPMN-UHFFFAOYSA-N
XLogP16.11
TPSA128.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.36
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate with MolForge

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Related Compounds

(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863
[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
CID 54231176
4-[4-[4-[(1E)-buta-1,3-dienyl]cyclohexyl]cyclohexyl]benzonitrile
CID 22915750
[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate
CID 57317153
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
4-[4-(6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]benzonitrile
CID 139870577
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
4-[4-[4-[(E)-2-fluoroethenyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19798791
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
4-[4-[4-[(E)-3-ethoxyprop-1-enyl]cyclohexyl]cyclohexyl]benzonitrile
CID 19097907
[4-(4-cyanophenyl)phenyl] prop-2-enoate;2-(2-fluoroprop-2-enoyloxy)ethyl 2-(4-butoxybenzoyl)oxy-5-(4-methylbenzoyl)oxybenzoate;methane;[4-(4-pentylcyclohexyl)phenyl] prop-2-enoate;[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl] prop-2-enoate
CID 158723717
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate (CID 158679200) is [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate is C=CC(=O)OC1CCC(C2CCC(C)CC2)CC1.C=CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.C=CC(=O)Oc1ccc(C2CCC(C)CC2)cc1.C=CC(=O)Oc1ccc(C=CC2CCC(C)CC2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate?
The InChIKey is IEXDQRKMVLJPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2.C16H11NO2.C16H26O2.C16H20O2/c1-3-18(19)20-17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15;1-2-16(18)19-15-9-7-14(8-10-15)13-5-3-12(11-17)4-6-13;2*1-3-16(17)18-15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h3,8-15H,1,4-7H2,2H3;2-10H,1H2;3,12-15H,1,4-11H2,2H3;3,8-13H,1,4-7H2,2H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate?
[4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate has a molecular weight of 1014.36 g/mol, XLogP of 16.11, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate is sourced from PubChem (CID 158679200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).