[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate

C36H46O5 — CID 67893826

IUPAC[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC(CC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46O5/c1-4-7-9-10-11-12-26-39-33-22-18-30(19-23-33)29-14-16-32(17-15-29)36(38)41-34-24-20-31(21-25-34)35(37)40-27-28(6-3)13-8-5-2/h14-25,28H,4-13,26-27H2,1-3H3
InChIKeyDGRAQPHTNJJAGW-UHFFFAOYSA-N
MW558.76 g/mol
LogP9.69
Rot. Bonds18

About [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate

[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 67893826) has the molecular formula C36H46O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
PubChem CID67893826
Molecular FormulaC36H46O5
Molecular Weight558.76 g/mol
Exact Mass558.33
IUPAC Name[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC(CC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C36H46O5/c1-4-7-9-10-11-12-26-39-33-22-18-30(19-23-33)29-14-16-32(17-15-29)36(38)41-34-24-20-31(21-25-34)35(37)40-27-28(6-3)13-8-5-2/h14-25,28H,4-13,26-27H2,1-3H3
InChIKeyDGRAQPHTNJJAGW-UHFFFAOYSA-N
XLogP9.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
CID 101102286
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
2-ethylhexyl 4-(2-bromoethoxy)benzoate
CID 139473811
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The IUPAC name of [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate (CID 67893826) is [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCC(CC)CCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
The InChIKey is DGRAQPHTNJJAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O5/c1-4-7-9-10-11-12-26-39-33-22-18-30(19-23-33)29-14-16-32(17-15-29)36(38)41-34-24-20-31(21-25-34)35(37)40-27-28(6-3)13-8-5-2/h14-25,28H,4-13,26-27H2,1-3H3.
What are the key properties of [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate?
[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 558.76 g/mol, XLogP of 9.69, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 67893826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).