[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate

C32H36O7 — CID 101077333

IUPAC[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H36O7/c1-4-5-6-7-8-9-22-36-27-16-10-25(11-17-27)31(34)38-29-20-14-26(15-21-29)32(35)39-28-18-12-24(13-19-28)30(33)37-23(2)3/h10-21,23H,4-9,22H2,1-3H3
InChIKeyICIHZCALUPVGKV-UHFFFAOYSA-N
MW532.63 g/mol
LogP7.43
Rot. Bonds14

About [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate

[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate (PubChem CID 101077333) has the molecular formula C32H36O7 and a molecular weight of 532.63 g/mol. Its IUPAC name is [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate.

Molecular Properties

Compound Name[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
PubChem CID101077333
Molecular FormulaC32H36O7
Molecular Weight532.63 g/mol
Exact Mass532.25
IUPAC Name[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)C)cc3)cc2)cc1
InChIInChI=1S/C32H36O7/c1-4-5-6-7-8-9-22-36-27-16-10-25(11-17-27)31(34)38-29-20-14-26(15-21-29)32(35)39-28-18-12-24(13-19-28)30(33)37-23(2)3/h10-21,23H,4-9,22H2,1-3H3
InChIKeyICIHZCALUPVGKV-UHFFFAOYSA-N
XLogP7.43
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531

Frequently Asked Questions

What is the IUPAC name of [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate?
The IUPAC name of [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate (CID 101077333) is [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate.
What is the SMILES notation for [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate?
The canonical SMILES for [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate?
The InChIKey is ICIHZCALUPVGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O7/c1-4-5-6-7-8-9-22-36-27-16-10-25(11-17-27)31(34)38-29-20-14-26(15-21-29)32(35)39-28-18-12-24(13-19-28)30(33)37-23(2)3/h10-21,23H,4-9,22H2,1-3H3.
What are the key properties of [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate?
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate has a molecular weight of 532.63 g/mol, XLogP of 7.43, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate is sourced from PubChem (CID 101077333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).