[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate

C39H52O6 — CID 102214569

IUPAC[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)C(=O)OC(CCC)CCC)cc3)cc2)cc1
InChIInChI=1S/C39H52O6/c1-5-8-9-10-11-12-13-14-29-42-34-23-21-33(22-24-34)39(41)45-37-27-19-32(20-28-37)31-17-25-36(26-18-31)43-30(4)38(40)44-35(15-6-2)16-7-3/h17-28,30,35H,5-16,29H2,1-4H3
InChIKeyVUFRTOLXBRNJSF-UHFFFAOYSA-N
MW616.84 g/mol
LogP10.37
Rot. Bonds21

About [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate

[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate (PubChem CID 102214569) has the molecular formula C39H52O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
PubChem CID102214569
Molecular FormulaC39H52O6
Molecular Weight616.84 g/mol
Exact Mass616.38
IUPAC Name[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)C(=O)OC(CCC)CCC)cc3)cc2)cc1
InChIInChI=1S/C39H52O6/c1-5-8-9-10-11-12-13-14-29-42-34-23-21-33(22-24-34)39(41)45-37-27-19-32(20-28-37)31-17-25-36(26-18-31)43-30(4)38(40)44-35(15-6-2)16-7-3/h17-28,30,35H,5-16,29H2,1-4H3
InChIKeyVUFRTOLXBRNJSF-UHFFFAOYSA-N
XLogP10.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.84
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
CID 18637919
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(4-hexan-3-yloxyphenyl) 4-octoxybenzoate
CID 57004302
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[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-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate (CID 102214569) is [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)C(=O)OC(CCC)CCC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate?
The InChIKey is VUFRTOLXBRNJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O6/c1-5-8-9-10-11-12-13-14-29-42-34-23-21-33(22-24-34)39(41)45-37-27-19-32(20-28-37)31-17-25-36(26-18-31)43-30(4)38(40)44-35(15-6-2)16-7-3/h17-28,30,35H,5-16,29H2,1-4H3.
What are the key properties of [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate?
[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate has a molecular weight of 616.84 g/mol, XLogP of 10.37, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 102214569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).