phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate

C31H28O6 — CID 134820825

IUPACphenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(OCCCCCOc2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H28O6/c32-30(36-28-10-4-1-5-11-28)24-14-18-26(19-15-24)34-22-8-3-9-23-35-27-20-16-25(17-21-27)31(33)37-29-12-6-2-7-13-29/h1-2,4-7,10-21H,3,8-9,22-23H2
InChIKeyQVJVVYCRWJCYFZ-UHFFFAOYSA-N
MW496.56 g/mol
LogP6.75
Rot. Bonds12

About phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate

phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate (PubChem CID 134820825) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate.

Molecular Properties

Compound Namephenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
PubChem CID134820825
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Namephenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(OCCCCCOc2ccc(C(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H28O6/c32-30(36-28-10-4-1-5-11-28)24-14-18-26(19-15-24)34-22-8-3-9-23-35-27-20-16-25(17-21-27)31(33)37-29-12-6-2-7-13-29/h1-2,4-7,10-21H,3,8-9,22-23H2
InChIKeyQVJVVYCRWJCYFZ-UHFFFAOYSA-N
XLogP6.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 56.75
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-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
(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-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate?
The IUPAC name of phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate (CID 134820825) is phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate.
What is the SMILES notation for phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate?
The canonical SMILES for phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate is O=C(Oc1ccccc1)c1ccc(OCCCCCOc2ccc(C(=O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate?
The InChIKey is QVJVVYCRWJCYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c32-30(36-28-10-4-1-5-11-28)24-14-18-26(19-15-24)34-22-8-3-9-23-35-27-20-16-25(17-21-27)31(33)37-29-12-6-2-7-13-29/h1-2,4-7,10-21H,3,8-9,22-23H2.
What are the key properties of phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate?
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate has a molecular weight of 496.56 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate is sourced from PubChem (CID 134820825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).