[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate

C32H46O3 — CID 54007754

IUPAC[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCC1CCC(COc2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)CC1
InChIInChI=1S/C32H46O3/c1-4-6-7-8-9-10-26-11-13-28(14-12-26)24-34-30-21-17-29(18-22-30)32(33)35-31-19-15-27(16-20-31)23-25(3)5-2/h15-22,25-26,28H,4-14,23-24H2,1-3H3/t25-,26?,28?/m0/s1
InChIKeyKQCBEWMIKWMEDH-MRNPYCGKSA-N
MW478.72 g/mol
LogP9.04
Rot. Bonds14

About [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate

[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate (PubChem CID 54007754) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
PubChem CID54007754
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Name[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
SMILESCCCCCCCC1CCC(COc2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)CC1
InChIInChI=1S/C32H46O3/c1-4-6-7-8-9-10-26-11-13-28(14-12-26)24-34-30-21-17-29(18-22-30)32(33)35-31-19-15-27(16-20-31)23-25(3)5-2/h15-22,25-26,28H,4-14,23-24H2,1-3H3/t25-,26?,28?/m0/s1
InChIKeyKQCBEWMIKWMEDH-MRNPYCGKSA-N
XLogP9.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate with MolForge

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Related Compounds

[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-(4-pentylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 67912932
[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-[4-[(3-pentylcyclobutyl)methoxy]phenyl]benzoate
CID 14548862
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[4-(2-methylbutyl)phenyl] 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334679
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate?
The IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate (CID 54007754) is [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate?
The canonical SMILES for [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate is CCCCCCCC1CCC(COc2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)CC1.
What is the InChIKey of [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate?
The InChIKey is KQCBEWMIKWMEDH-MRNPYCGKSA-N. The full InChI is InChI=1S/C32H46O3/c1-4-6-7-8-9-10-26-11-13-28(14-12-26)24-34-30-21-17-29(18-22-30)32(33)35-31-19-15-27(16-20-31)23-25(3)5-2/h15-22,25-26,28H,4-14,23-24H2,1-3H3/t25-,26?,28?/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate?
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate has a molecular weight of 478.72 g/mol, XLogP of 9.04, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate is sourced from PubChem (CID 54007754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).