[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate

C39H52O4 — CID 89417596

IUPAC[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)C)cc3)CCC(C3CCC(CCCCCCC)CC3)CC2)cc1
InChIInChI=1S/C39H52O4/c1-6-7-8-9-10-11-30-12-14-31(15-13-30)32-24-26-39(27-25-32,33-16-20-35(21-17-33)42-37(40)28(2)3)34-18-22-36(23-19-34)43-38(41)29(4)5/h16-23,30-32H,2,4,6-15,24-27H2,1,3,5H3
InChIKeyPPUCWEKFLZBLBH-UHFFFAOYSA-N
MW584.84 g/mol
LogP10.29
Rot. Bonds13

About [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate

[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate (PubChem CID 89417596) has the molecular formula C39H52O4 and a molecular weight of 584.84 g/mol. Its IUPAC name is [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
PubChem CID89417596
Molecular FormulaC39H52O4
Molecular Weight584.84 g/mol
Exact Mass584.39
IUPAC Name[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)C)cc3)CCC(C3CCC(CCCCCCC)CC3)CC2)cc1
InChIInChI=1S/C39H52O4/c1-6-7-8-9-10-11-30-12-14-31(15-13-30)32-24-26-39(27-25-32,33-16-20-35(21-17-33)42-37(40)28(2)3)34-18-22-36(23-19-34)43-38(41)29(4)5/h16-23,30-32H,2,4,6-15,24-27H2,1,3,5H3
InChIKeyPPUCWEKFLZBLBH-UHFFFAOYSA-N
XLogP10.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[1-[4-(2-methylprop-2-enoyloxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 89349323
[4-[4-[4-[2-(4-heptylcyclohexyl)ethyl]-1-[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]cyclohexyl]phenoxy]phenyl] 2-methylprop-2-enoate
CID 89417616
4-[1-(4-hydroxyphenyl)-4-(4-nonylcyclohexyl)cyclohexyl]phenol
CID 19873605
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-pentadecylcyclohexyl)cyclohexyl]phenoxy]aniline;3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-(4-tetradecylcyclohexyl)cyclohexyl]phenoxy]aniline
CID 160676942
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
1-[4-[2-(4-decylcyclohexyl)ethyl]-1-[4-(4-nitrophenoxy)phenyl]cyclohexyl]-4-(4-nitrophenoxy)benzene
CID 57189896
1-(4-nitrophenoxy)-4-[1-[4-(4-nitrophenoxy)phenyl]-4-[2-(4-nonadecylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54114865
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-nonylcyclohexyl) 2-methylprop-2-enoate
CID 141237341
3-[4-[1-[4-(3-aminophenoxy)phenyl]-4-heptylcyclohexyl]phenoxy]aniline
CID 19873674

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate (CID 89417596) is [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C2(c3ccc(OC(=O)C(=C)C)cc3)CCC(C3CCC(CCCCCCC)CC3)CC2)cc1.
What is the InChIKey of [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is PPUCWEKFLZBLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O4/c1-6-7-8-9-10-11-30-12-14-31(15-13-30)32-24-26-39(27-25-32,33-16-20-35(21-17-33)42-37(40)28(2)3)34-18-22-36(23-19-34)43-38(41)29(4)5/h16-23,30-32H,2,4,6-15,24-27H2,1,3,5H3.
What are the key properties of [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 584.84 g/mol, XLogP of 10.29, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-heptylcyclohexyl)-1-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89417596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).