(4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate

C36H46O4 — CID 101417269

IUPAC(4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate
SMILESC=Cc1ccc(OCCCCCCCCCCCOc2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46O4/c1-3-5-15-31-18-24-35(25-19-31)40-36(37)32-20-26-34(27-21-32)39-29-14-12-10-8-6-7-9-11-13-28-38-33-22-16-30(4-2)17-23-33/h4,16-27H,2-3,5-15,28-29H2,1H3
InChIKeyFKOXVDVXQWJBHU-UHFFFAOYSA-N
MW542.76 g/mol
LogP9.86
Rot. Bonds20

About (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate

(4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate (PubChem CID 101417269) has the molecular formula C36H46O4 and a molecular weight of 542.76 g/mol. Its IUPAC name is (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate.

Molecular Properties

Compound Name(4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate
PubChem CID101417269
Molecular FormulaC36H46O4
Molecular Weight542.76 g/mol
Exact Mass542.34
IUPAC Name(4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate
SMILESC=Cc1ccc(OCCCCCCCCCCCOc2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46O4/c1-3-5-15-31-18-24-35(25-19-31)40-36(37)32-20-26-34(27-21-32)39-29-14-12-10-8-6-7-9-11-13-28-38-33-22-16-30(4-2)17-23-33/h4,16-27H,2-3,5-15,28-29H2,1H3
InChIKeyFKOXVDVXQWJBHU-UHFFFAOYSA-N
XLogP9.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.76
LogP ≤ 59.86
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-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]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-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate?
The IUPAC name of (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate (CID 101417269) is (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate.
What is the SMILES notation for (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate?
The canonical SMILES for (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate is C=Cc1ccc(OCCCCCCCCCCCOc2ccc(C(=O)Oc3ccc(CCCC)cc3)cc2)cc1.
What is the InChIKey of (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate?
The InChIKey is FKOXVDVXQWJBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O4/c1-3-5-15-31-18-24-35(25-19-31)40-36(37)32-20-26-34(27-21-32)39-29-14-12-10-8-6-7-9-11-13-28-38-33-22-16-30(4-2)17-23-33/h4,16-27H,2-3,5-15,28-29H2,1H3.
What are the key properties of (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate?
(4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate has a molecular weight of 542.76 g/mol, XLogP of 9.86, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate is sourced from PubChem (CID 101417269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).