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

C29H34O2 — CID 21118876

IUPAC[4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate
SMILESCC[C@H](C)Cc1ccc(OC(=O)c2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C29H34O2/c1-5-21(3)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)29(30)31-28-17-9-24(10-18-28)20-22(4)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyRHUXKIANICSJAI-VXKWHMMOSA-N
MW414.59 g/mol
LogP7.75
Rot. Bonds9

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

[4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate (PubChem CID 21118876) has the molecular formula C29H34O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate
PubChem CID21118876
Molecular FormulaC29H34O2
Molecular Weight414.59 g/mol
Exact Mass414.26
IUPAC Name[4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate
SMILESCC[C@H](C)Cc1ccc(OC(=O)c2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)cc1
InChIInChI=1S/C29H34O2/c1-5-21(3)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)29(30)31-28-17-9-24(10-18-28)20-22(4)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyRHUXKIANICSJAI-VXKWHMMOSA-N
XLogP7.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate?
The IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate (CID 21118876) is [4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate?
The canonical SMILES for [4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate is CC[C@H](C)Cc1ccc(OC(=O)c2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate?
The InChIKey is RHUXKIANICSJAI-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H34O2/c1-5-21(3)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)29(30)31-28-17-9-24(10-18-28)20-22(4)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate?
[4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate has a molecular weight of 414.59 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutyl]phenyl] 4-[4-[(2S)-2-methylbutyl]phenyl]benzoate is sourced from PubChem (CID 21118876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).