[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate

C79H104Cl2O6 — CID 88640337

IUPAC[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(CCCCCC)CC4)c(Cl)c3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(CCCCCCC)CC4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C40H53ClO3.C39H51ClO3/c1-3-5-7-9-11-13-29-43-36-24-19-32(20-25-36)33-21-26-37(27-22-33)44-40(42)35-23-28-38(39(41)30-35)34-17-15-31(16-18-34)14-12-10-8-6-4-2;1-3-5-7-9-10-12-28-42-35-23-18-31(19-24-35)32-20-25-36(26-21-32)43-39(41)34-22-27-37(38(40)29-34)33-16-14-30(15-17-33)13-11-8-6-4-2/h19-28,30-31,34H,3-18,29H2,1-2H3;18-27,29-30,33H,3-17,28H2,1-2H3
InChIKeyKMJBVMJCGJRJBM-UHFFFAOYSA-N
MW1220.60 g/mol
LogP24.81
Rot. Bonds35

About [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate

[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate (PubChem CID 88640337) has the molecular formula C79H104Cl2O6 and a molecular weight of 1220.60 g/mol. Its IUPAC name is [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate.

Molecular Properties

Compound Name[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate
PubChem CID88640337
Molecular FormulaC79H104Cl2O6
Molecular Weight1220.60 g/mol
Exact Mass1218.72
IUPAC Name[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(CCCCCC)CC4)c(Cl)c3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(CCCCCCC)CC4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C40H53ClO3.C39H51ClO3/c1-3-5-7-9-11-13-29-43-36-24-19-32(20-25-36)33-21-26-37(27-22-33)44-40(42)35-23-28-38(39(41)30-35)34-17-15-31(16-18-34)14-12-10-8-6-4-2;1-3-5-7-9-10-12-28-42-35-23-18-31(19-24-35)32-20-25-36(26-21-32)43-39(41)34-22-27-37(38(40)29-34)33-16-14-30(15-17-33)13-11-8-6-4-2/h19-28,30-31,34H,3-18,29H2,1-2H3;18-27,29-30,33H,3-17,28H2,1-2H3
InChIKeyKMJBVMJCGJRJBM-UHFFFAOYSA-N
XLogP24.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001220.60
LogP ≤ 524.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate with MolForge

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Related Compounds

[4-(4-nonoxyphenyl)phenyl] 3-chloro-4-(4-pentylcyclohexyl)benzoate
CID 19847055
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101343479
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149

Frequently Asked Questions

What is the IUPAC name of [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate?
The IUPAC name of [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate (CID 88640337) is [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate.
What is the SMILES notation for [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate?
The canonical SMILES for [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(CCCCCC)CC4)c(Cl)c3)cc2)cc1.CCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(C4CCC(CCCCCCC)CC4)c(Cl)c3)cc2)cc1.
What is the InChIKey of [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate?
The InChIKey is KMJBVMJCGJRJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53ClO3.C39H51ClO3/c1-3-5-7-9-11-13-29-43-36-24-19-32(20-25-36)33-21-26-37(27-22-33)44-40(42)35-23-28-38(39(41)30-35)34-17-15-31(16-18-34)14-12-10-8-6-4-2;1-3-5-7-9-10-12-28-42-35-23-18-31(19-24-35)32-20-25-36(26-21-32)43-39(41)34-22-27-37(38(40)29-34)33-16-14-30(15-17-33)13-11-8-6-4-2/h19-28,30-31,34H,3-18,29H2,1-2H3;18-27,29-30,33H,3-17,28H2,1-2H3.
What are the key properties of [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate?
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate has a molecular weight of 1220.60 g/mol, XLogP of 24.81, 35 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-heptylcyclohexyl)benzoate;[4-(4-octoxyphenyl)phenyl] 3-chloro-4-(4-hexylcyclohexyl)benzoate is sourced from PubChem (CID 88640337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).