2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

C28H35NO9 — CID 157447966

IUPAC2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCCC(O)COC(=O)c1ccc(C#N)cc1.CCC(O)COC(=O)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22O6.C12H13NO3/c1-5-12(17)10-20-14(18)11-6-8-13(9-7-11)21-15(19)22-16(2,3)4;1-2-11(14)8-16-12(15)10-5-3-9(7-13)4-6-10/h6-9,12,17H,5,10H2,1-4H3;3-6,11,14H,2,8H2,1H3
InChIKeyBSLJIWSHJFTAFN-UHFFFAOYSA-N
MW529.59 g/mol
LogP4.41
Rot. Bonds9

About 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 157447966) has the molecular formula C28H35NO9 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

Compound Name2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
PubChem CID157447966
Molecular FormulaC28H35NO9
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC Name2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCCC(O)COC(=O)c1ccc(C#N)cc1.CCC(O)COC(=O)c1ccc(OC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22O6.C12H13NO3/c1-5-12(17)10-20-14(18)11-6-8-13(9-7-11)21-15(19)22-16(2,3)4;1-2-11(14)8-16-12(15)10-5-3-9(7-13)4-6-10/h6-9,12,17H,5,10H2,1-4H3;3-6,11,14H,2,8H2,1H3
InChIKeyBSLJIWSHJFTAFN-UHFFFAOYSA-N
XLogP4.41
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]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-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
cyanomethyl 4-cyanobenzoate
CID 147259846
[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
CID 59271093
[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
CID 19742368
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The IUPAC name of 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 157447966) is 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.
What is the SMILES notation for 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The canonical SMILES for 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is CCC(O)COC(=O)c1ccc(C#N)cc1.CCC(O)COC(=O)c1ccc(OC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The InChIKey is BSLJIWSHJFTAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6.C12H13NO3/c1-5-12(17)10-20-14(18)11-6-8-13(9-7-11)21-15(19)22-16(2,3)4;1-2-11(14)8-16-12(15)10-5-3-9(7-13)4-6-10/h6-9,12,17H,5,10H2,1-4H3;3-6,11,14H,2,8H2,1H3.
What are the key properties of 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 529.59 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 4-cyanobenzoate;2-hydroxybutyl 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 157447966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).