[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate

C25H24O5 — CID 143049995

IUPAC[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
SMILESCCC(C)Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C25H24O5/c1-3-17(2)16-18-4-12-22(13-5-18)29-25(28)20-8-14-23(15-9-20)30-24(27)19-6-10-21(26)11-7-19/h4-15,17,26H,3,16H2,1-2H3
InChIKeyLSTRQIQPCNDUAJ-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.42
Rot. Bonds7

About [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate

[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate (PubChem CID 143049995) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
PubChem CID143049995
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
SMILESCCC(C)Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C25H24O5/c1-3-17(2)16-18-4-12-22(13-5-18)29-25(28)20-8-14-23(15-9-20)30-24(27)19-6-10-21(26)11-7-19/h4-15,17,26H,3,16H2,1-2H3
InChIKeyLSTRQIQPCNDUAJ-UHFFFAOYSA-N
XLogP5.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754
[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58309149
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-[2-(hydroxyamino)propyl]phenyl] 4-[2-(hydroxyamino)propyl]benzoate;dihydrochloride
CID 170892566
[4-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67912833
[4-(2-methylbutyl)phenyl] 2-chloro-4-ethylbenzoate
CID 23597760

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate?
The IUPAC name of [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate (CID 143049995) is [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate?
The canonical SMILES for [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate is CCC(C)Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate?
The InChIKey is LSTRQIQPCNDUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-3-17(2)16-18-4-12-22(13-5-18)29-25(28)20-8-14-23(15-9-20)30-24(27)19-6-10-21(26)11-7-19/h4-15,17,26H,3,16H2,1-2H3.
What are the key properties of [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate?
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate has a molecular weight of 404.46 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate is sourced from PubChem (CID 143049995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).