[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate

C31H30N2O6 — CID 144631711

IUPAC[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)Oc2ccc(OCCCCCOc3ccc(OC(=O)c4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H30N2O6/c32-24-8-4-22(5-9-24)30(34)38-28-16-12-26(13-17-28)36-20-2-1-3-21-37-27-14-18-29(19-15-27)39-31(35)23-6-10-25(33)11-7-23/h4-19H,1-3,20-21,32-33H2
InChIKeyQNODKOJXHZDGIH-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.92
Rot. Bonds12

About [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate

[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate (PubChem CID 144631711) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate.

Molecular Properties

Compound Name[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
PubChem CID144631711
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
SMILESNc1ccc(C(=O)Oc2ccc(OCCCCCOc3ccc(OC(=O)c4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H30N2O6/c32-24-8-4-22(5-9-24)30(34)38-28-16-12-26(13-17-28)36-20-2-1-3-21-37-27-14-18-29(19-15-27)39-31(35)23-6-10-25(33)11-7-23/h4-19H,1-3,20-21,32-33H2
InChIKeyQNODKOJXHZDGIH-UHFFFAOYSA-N
XLogP5.92
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
(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-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate?
The IUPAC name of [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate (CID 144631711) is [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate.
What is the SMILES notation for [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate?
The canonical SMILES for [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate is Nc1ccc(C(=O)Oc2ccc(OCCCCCOc3ccc(OC(=O)c4ccc(N)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate?
The InChIKey is QNODKOJXHZDGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c32-24-8-4-22(5-9-24)30(34)38-28-16-12-26(13-17-28)36-20-2-1-3-21-37-27-14-18-29(19-15-27)39-31(35)23-6-10-25(33)11-7-23/h4-19H,1-3,20-21,32-33H2.
What are the key properties of [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate?
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate has a molecular weight of 526.59 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate is sourced from PubChem (CID 144631711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).