1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate

C36H43IO5 — CID 89467822

IUPAC1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
SMILESCCCC(C)(C)OC(=O)c1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(C)(C)CI)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C36H43IO5/c1-6-22-34(2,3)42-33(39)27-12-10-26(11-13-27)32(38)40-30-18-14-28(15-19-30)36(23-8-7-9-24-36)29-16-20-31(21-17-29)41-35(4,5)25-37/h10-21H,6-9,22-25H2,1-5H3
InChIKeyQZYWIKWPQGDJNJ-UHFFFAOYSA-N
MW682.64 g/mol
LogP9.48
Rot. Bonds11

About 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate

1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate (PubChem CID 89467822) has the molecular formula C36H43IO5 and a molecular weight of 682.64 g/mol. Its IUPAC name is 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
PubChem CID89467822
Molecular FormulaC36H43IO5
Molecular Weight682.64 g/mol
Exact Mass682.22
IUPAC Name1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate
SMILESCCCC(C)(C)OC(=O)c1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(C)(C)CI)cc4)CCCCC3)cc2)cc1
InChIInChI=1S/C36H43IO5/c1-6-22-34(2,3)42-33(39)27-12-10-26(11-13-27)32(38)40-30-18-14-28(15-19-30)36(23-8-7-9-24-36)29-16-20-31(21-17-29)41-35(4,5)25-37/h10-21H,6-9,22-25H2,1-5H3
InChIKeyQZYWIKWPQGDJNJ-UHFFFAOYSA-N
XLogP9.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.64
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate 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-methylpentan-2-yloxy)phenyl]cyclohexyl]phenyl] benzoate
CID 89026714
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
[4-[1-[4-(2-methylbutan-2-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylpentanoate
CID 155003824
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]cyclohexyl]phenyl] 2,2-dimethylbutanoate
CID 89391826
[4-(2-methyloctan-2-yloxycarbonyl)phenyl] 4-methylbenzoate
CID 91549550
1-(4-methoxyphenyl)-1-[4-(2-methylbutan-2-yloxy)phenyl]cyclododecane
CID 146482116
2-[4-[1-(4-hydroxyphenyl)cyclohexyl]phenoxy]-2-methylbutanoic acid
CID 131877413
[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
CID 4668340
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
CID 57237919
[4-[1-[4-(3-oxobutanoyloxy)phenyl]cycloheptyl]phenyl] 3-oxobutanoate
CID 139704599

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate (CID 89467822) is 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate is CCCC(C)(C)OC(=O)c1ccc(C(=O)Oc2ccc(C3(c4ccc(OC(C)(C)CI)cc4)CCCCC3)cc2)cc1.
What is the InChIKey of 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is QZYWIKWPQGDJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43IO5/c1-6-22-34(2,3)42-33(39)27-12-10-26(11-13-27)32(38)40-30-18-14-28(15-19-30)36(23-8-7-9-24-36)29-16-20-31(21-17-29)41-35(4,5)25-37/h10-21H,6-9,22-25H2,1-5H3.
What are the key properties of 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate?
1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 682.64 g/mol, XLogP of 9.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[1-[4-(1-iodo-2-methylpropan-2-yl)oxyphenyl]cyclohexyl]phenyl] 4-O-(2-methylpentan-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 89467822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).