(2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate

C28H35NO4 — CID 21049716

IUPAC(2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate
SMILES[C-]#[N+]c1cc(CCCCC)ccc1OC(=O)c1ccc(CCCCCCCOC(C)=O)cc1
InChIInChI=1S/C28H35NO4/c1-4-5-9-13-24-16-19-27(26(21-24)29-3)33-28(31)25-17-14-23(15-18-25)12-10-7-6-8-11-20-32-22(2)30/h14-19,21H,4-13,20H2,1-2H3
InChIKeyUJYAMPPKJNKMCP-UHFFFAOYSA-N
MW449.59 g/mol
LogP7.25
Rot. Bonds14

About (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate

(2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate (PubChem CID 21049716) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate.

Molecular Properties

Compound Name(2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate
PubChem CID21049716
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name(2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate
SMILES[C-]#[N+]c1cc(CCCCC)ccc1OC(=O)c1ccc(CCCCCCCOC(C)=O)cc1
InChIInChI=1S/C28H35NO4/c1-4-5-9-13-24-16-19-27(26(21-24)29-3)33-28(31)25-17-14-23(15-18-25)12-10-7-6-8-11-20-32-22(2)30/h14-19,21H,4-13,20H2,1-2H3
InChIKeyUJYAMPPKJNKMCP-UHFFFAOYSA-N
XLogP7.25
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
CID 70631411
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
ethyl 4-octylbenzoate
CID 19591720
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630

Frequently Asked Questions

What is the IUPAC name of (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate?
The IUPAC name of (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate (CID 21049716) is (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate.
What is the SMILES notation for (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate?
The canonical SMILES for (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate is [C-]#[N+]c1cc(CCCCC)ccc1OC(=O)c1ccc(CCCCCCCOC(C)=O)cc1.
What is the InChIKey of (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate?
The InChIKey is UJYAMPPKJNKMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-4-5-9-13-24-16-19-27(26(21-24)29-3)33-28(31)25-17-14-23(15-18-25)12-10-7-6-8-11-20-32-22(2)30/h14-19,21H,4-13,20H2,1-2H3.
What are the key properties of (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate?
(2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate has a molecular weight of 449.59 g/mol, XLogP of 7.25, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isocyano-4-pentylphenyl) 4-(7-acetyloxyheptyl)benzoate is sourced from PubChem (CID 21049716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).