[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate

C37H46O8 — CID 70399411

IUPAC[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate
SMILESCCCCCCCCOc1ccccc1C(=O)Oc1ccc(C(=O)Oc2ccc(OC(C)C(=O)OCCCCCC)cc2)cc1
InChIInChI=1S/C37H46O8/c1-4-6-8-10-11-15-26-41-34-17-13-12-16-33(34)37(40)45-31-20-18-29(19-21-31)36(39)44-32-24-22-30(23-25-32)43-28(3)35(38)42-27-14-9-7-5-2/h12-13,16-25,28H,4-11,14-15,26-27H2,1-3H3
InChIKeyUXKXVHLXMBBFFN-UHFFFAOYSA-N
MW618.77 g/mol
LogP8.76
Rot. Bonds20

About [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate

[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate (PubChem CID 70399411) has the molecular formula C37H46O8 and a molecular weight of 618.77 g/mol. Its IUPAC name is [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate.

Molecular Properties

Compound Name[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate
PubChem CID70399411
Molecular FormulaC37H46O8
Molecular Weight618.77 g/mol
Exact Mass618.32
IUPAC Name[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate
SMILESCCCCCCCCOc1ccccc1C(=O)Oc1ccc(C(=O)Oc2ccc(OC(C)C(=O)OCCCCCC)cc2)cc1
InChIInChI=1S/C37H46O8/c1-4-6-8-10-11-15-26-41-34-17-13-12-16-33(34)37(40)45-31-20-18-29(19-21-31)36(39)44-32-24-22-30(23-25-32)43-28(3)35(38)42-27-14-9-7-5-2/h12-13,16-25,28H,4-11,14-15,26-27H2,1-3H3
InChIKeyUXKXVHLXMBBFFN-UHFFFAOYSA-N
XLogP8.76
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
CID 101003152
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[10-[4-[4-[4-(1-butoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl]phenoxy]decyl-hydroxy-methylsilyl]oxidanium
CID 142809623
[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenyl] 4-octoxybenzoate
CID 102345268
[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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate?
The IUPAC name of [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate (CID 70399411) is [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate.
What is the SMILES notation for [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate?
The canonical SMILES for [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate is CCCCCCCCOc1ccccc1C(=O)Oc1ccc(C(=O)Oc2ccc(OC(C)C(=O)OCCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate?
The InChIKey is UXKXVHLXMBBFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O8/c1-4-6-8-10-11-15-26-41-34-17-13-12-16-33(34)37(40)45-31-20-18-29(19-21-31)36(39)44-32-24-22-30(23-25-32)43-28(3)35(38)42-27-14-9-7-5-2/h12-13,16-25,28H,4-11,14-15,26-27H2,1-3H3.
What are the key properties of [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate?
[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate has a molecular weight of 618.77 g/mol, XLogP of 8.76, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate is sourced from PubChem (CID 70399411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).