molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate

C40H46I2O4 — CID 161378035

IUPACmolecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(CCCCC)cc2)cc1.C=CC(=O)Oc1ccc(C2CCC(CCC)CC2)cc1.II
InChIInChI=1S/C22H22O2.C18H24O2.I2/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)24-22(23)4-2;1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)20-18(19)4-2;1-2/h4,8-11,14-17H,2-3,5-7H2,1H3;4,10-15H,2-3,5-9H2,1H3;
InChIKeyVRILRIPAPFHDMK-UHFFFAOYSA-N
MW844.61 g/mol
LogP11.53
Rot. Bonds11

About molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate

molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate (PubChem CID 161378035) has the molecular formula C40H46I2O4 and a molecular weight of 844.61 g/mol. Its IUPAC name is molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Namemolecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
PubChem CID161378035
Molecular FormulaC40H46I2O4
Molecular Weight844.61 g/mol
Exact Mass844.15
IUPAC Namemolecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C#Cc2ccc(CCCCC)cc2)cc1.C=CC(=O)Oc1ccc(C2CCC(CCC)CC2)cc1.II
InChIInChI=1S/C22H22O2.C18H24O2.I2/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)24-22(23)4-2;1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)20-18(19)4-2;1-2/h4,8-11,14-17H,2-3,5-7H2,1H3;4,10-15H,2-3,5-9H2,1H3;
InChIKeyVRILRIPAPFHDMK-UHFFFAOYSA-N
XLogP11.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.61
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate with MolForge

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Related Compounds

[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912488
[4-(4-propylcyclohexyl)phenyl] 3-[4-(3-prop-2-enoyloxypropoxy)phenyl]propanoate
CID 118100050
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649

Frequently Asked Questions

What is the IUPAC name of molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate?
The IUPAC name of molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate (CID 161378035) is molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate.
What is the SMILES notation for molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate?
The canonical SMILES for molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C#Cc2ccc(CCCCC)cc2)cc1.C=CC(=O)Oc1ccc(C2CCC(CCC)CC2)cc1.II.
What is the InChIKey of molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate?
The InChIKey is VRILRIPAPFHDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O2.C18H24O2.I2/c1-3-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(17-15-20)24-22(23)4-2;1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)20-18(19)4-2;1-2/h4,8-11,14-17H,2-3,5-7H2,1H3;4,10-15H,2-3,5-9H2,1H3;.
What are the key properties of molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate?
molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate has a molecular weight of 844.61 g/mol, XLogP of 11.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate is sourced from PubChem (CID 161378035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).