(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate

C23H28O4 — CID 91726754

IUPAC(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C23H28O4/c1-4-6-15-26-22(24)19-11-13-21(14-12-19)27-23(25)20-9-7-18(8-10-20)16-17(3)5-2/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeyBUNBBKGUIHCICA-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.45
Rot. Bonds9

About (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate

(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate (PubChem CID 91726754) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate.

Molecular Properties

Compound Name(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
PubChem CID91726754
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2ccc(CC(C)CC)cc2)cc1
InChIInChI=1S/C23H28O4/c1-4-6-15-26-22(24)19-11-13-21(14-12-19)27-23(25)20-9-7-18(8-10-20)16-17(3)5-2/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeyBUNBBKGUIHCICA-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-(2-methylpropyl)phenyl] 4-pentoxybenzoate
CID 71383533
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-octoxyphenyl) 4-(2-methylpropyl)benzoate
CID 71383537
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate?
The IUPAC name of (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate (CID 91726754) is (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate.
What is the SMILES notation for (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate?
The canonical SMILES for (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate is CCCCOC(=O)c1ccc(OC(=O)c2ccc(CC(C)CC)cc2)cc1.
What is the InChIKey of (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate?
The InChIKey is BUNBBKGUIHCICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-4-6-15-26-22(24)19-11-13-21(14-12-19)27-23(25)20-9-7-18(8-10-20)16-17(3)5-2/h7-14,17H,4-6,15-16H2,1-3H3.
What are the key properties of (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate?
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate has a molecular weight of 368.47 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate is sourced from PubChem (CID 91726754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).