(3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate

C38H49NO4 — CID 20718141

IUPAC(3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate
SMILES[C-]#[N+]c1cc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCC)cc3)cc2)ccc1OC(C)CCCCCC
InChIInChI=1S/C38H49NO4/c1-5-7-9-11-12-13-14-16-28-41-34-24-22-32(23-25-34)31-18-20-33(21-19-31)38(40)43-35-26-27-37(36(29-35)39-4)42-30(3)17-15-10-8-6-2/h18-27,29-30H,5-17,28H2,1-3H3
InChIKeyAFOXBYMEUYRVNZ-UHFFFAOYSA-N
MW583.81 g/mol
LogP11.38
Rot. Bonds20

About (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate

(3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate (PubChem CID 20718141) has the molecular formula C38H49NO4 and a molecular weight of 583.81 g/mol. Its IUPAC name is (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate.

Molecular Properties

Compound Name(3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate
PubChem CID20718141
Molecular FormulaC38H49NO4
Molecular Weight583.81 g/mol
Exact Mass583.37
IUPAC Name(3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate
SMILES[C-]#[N+]c1cc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCC)cc3)cc2)ccc1OC(C)CCCCCC
InChIInChI=1S/C38H49NO4/c1-5-7-9-11-12-13-14-16-28-41-34-24-22-32(23-25-34)31-18-20-33(21-19-31)38(40)43-35-26-27-37(36(29-35)39-4)42-30(3)17-15-10-8-6-2/h18-27,29-30H,5-17,28H2,1-3H3
InChIKeyAFOXBYMEUYRVNZ-UHFFFAOYSA-N
XLogP11.38
TPSA49.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 511.38
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

(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
(4-octan-2-yloxyphenyl) 4-[4-(2-hydroxyethoxy)phenyl]benzoate
CID 70438933
[4-[(2R)-octan-2-yl]oxyphenyl] 4-[4-(11-chloro-11-oxoundecoxy)phenyl]benzoate
CID 100914032
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898608

Frequently Asked Questions

What is the IUPAC name of (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate?
The IUPAC name of (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate (CID 20718141) is (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate.
What is the SMILES notation for (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate?
The canonical SMILES for (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate is [C-]#[N+]c1cc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCC)cc3)cc2)ccc1OC(C)CCCCCC.
What is the InChIKey of (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate?
The InChIKey is AFOXBYMEUYRVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49NO4/c1-5-7-9-11-12-13-14-16-28-41-34-24-22-32(23-25-34)31-18-20-33(21-19-31)38(40)43-35-26-27-37(36(29-35)39-4)42-30(3)17-15-10-8-6-2/h18-27,29-30H,5-17,28H2,1-3H3.
What are the key properties of (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate?
(3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate has a molecular weight of 583.81 g/mol, XLogP of 11.38, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 20718141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).