[(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate

C30H40Cl2O4 — CID 40737009

IUPAC[(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate
SMILESCC(C)CC[C@@H](Cl)COC(=O)c1ccc(CCc2ccc(C(=O)OC[C@H](Cl)CCC(C)C)cc2)cc1
InChIInChI=1S/C30H40Cl2O4/c1-21(2)5-17-27(31)19-35-29(33)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)30(34)36-20-28(32)18-6-22(3)4/h9-16,21-22,27-28H,5-8,17-20H2,1-4H3/t27-,28-/m1/s1
InChIKeyFRQHIHQGHLTZNX-VSGBNLITSA-N
MW535.55 g/mol
LogP7.87
Rot. Bonds15

About [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate

[(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate (PubChem CID 40737009) has the molecular formula C30H40Cl2O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate.

Molecular Properties

Compound Name[(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate
PubChem CID40737009
Molecular FormulaC30H40Cl2O4
Molecular Weight535.55 g/mol
Exact Mass534.23
IUPAC Name[(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate
SMILESCC(C)CC[C@@H](Cl)COC(=O)c1ccc(CCc2ccc(C(=O)OC[C@H](Cl)CCC(C)C)cc2)cc1
InChIInChI=1S/C30H40Cl2O4/c1-21(2)5-17-27(31)19-35-29(33)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)30(34)36-20-28(32)18-6-22(3)4/h9-16,21-22,27-28H,5-8,17-20H2,1-4H3/t27-,28-/m1/s1
InChIKeyFRQHIHQGHLTZNX-VSGBNLITSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate with MolForge

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Related Compounds

2-methylpentyl 4-butylbenzoate
CID 91723771
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
2,6-dimethylheptyl 4-hydroxybenzoate
CID 15176802
[2-cyclohexyl-2-[4-(3-methylbutyl)benzoyl]oxyethyl] 4-(3-methylbutyl)benzoate
CID 19742388
2-chlorobutyl 4-(4-hydroxyphenyl)benzoate
CID 139679168
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
2-(4-methylpentoxy)ethyl 4-propylbenzoate
CID 140608691
3-methylbutyl 4-(cyanomethyl)benzoate
CID 82179684
2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
2-methylpropyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179702
[(2S)-2-methylbutyl] 4-(bromomethyl)benzoate
CID 54300424

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate?
The IUPAC name of [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate (CID 40737009) is [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate.
What is the SMILES notation for [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate?
The canonical SMILES for [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate is CC(C)CC[C@@H](Cl)COC(=O)c1ccc(CCc2ccc(C(=O)OC[C@H](Cl)CCC(C)C)cc2)cc1.
What is the InChIKey of [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate?
The InChIKey is FRQHIHQGHLTZNX-VSGBNLITSA-N. The full InChI is InChI=1S/C30H40Cl2O4/c1-21(2)5-17-27(31)19-35-29(33)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)30(34)36-20-28(32)18-6-22(3)4/h9-16,21-22,27-28H,5-8,17-20H2,1-4H3/t27-,28-/m1/s1.
What are the key properties of [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate?
[(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate has a molecular weight of 535.55 g/mol, XLogP of 7.87, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-chloro-5-methylhexyl] 4-[2-[4-[(2R)-2-chloro-5-methylhexoxy]carbonylphenyl]ethyl]benzoate is sourced from PubChem (CID 40737009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).