[4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate

C40H40N2O4 — CID 3388338

IUPAC[4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(-c5ccc(CCCCC)cn5)cc4)cc3)cc2)nc1
InChIInChI=1S/C40H40N2O4/c1-3-5-7-9-29-11-25-37(41-27-29)31-13-17-33(18-14-31)39(43)45-35-21-23-36(24-22-35)46-40(44)34-19-15-32(16-20-34)38-26-12-30(28-42-38)10-8-6-4-2/h11-28H,3-10H2,1-2H3
InChIKeyULLLHWGSYNFINI-UHFFFAOYSA-N
MW612.77 g/mol
LogP9.71
Rot. Bonds14

About [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate

[4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate (PubChem CID 3388338) has the molecular formula C40H40N2O4 and a molecular weight of 612.77 g/mol. Its IUPAC name is [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name[4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate
PubChem CID3388338
Molecular FormulaC40H40N2O4
Molecular Weight612.77 g/mol
Exact Mass612.30
IUPAC Name[4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate
SMILESCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(-c5ccc(CCCCC)cn5)cc4)cc3)cc2)nc1
InChIInChI=1S/C40H40N2O4/c1-3-5-7-9-29-11-25-37(41-27-29)31-13-17-33(18-14-31)39(43)45-35-21-23-36(24-22-35)46-40(44)34-19-15-32(16-20-34)38-26-12-30(28-42-38)10-8-6-4-2/h11-28H,3-10H2,1-2H3
InChIKeyULLLHWGSYNFINI-UHFFFAOYSA-N
XLogP9.71
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 59.71
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate?
The IUPAC name of [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate (CID 3388338) is [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate.
What is the SMILES notation for [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate?
The canonical SMILES for [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate is CCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(-c5ccc(CCCCC)cn5)cc4)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate?
The InChIKey is ULLLHWGSYNFINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O4/c1-3-5-7-9-29-11-25-37(41-27-29)31-13-17-33(18-14-31)39(43)45-35-21-23-36(24-22-35)46-40(44)34-19-15-32(16-20-34)38-26-12-30(28-42-38)10-8-6-4-2/h11-28H,3-10H2,1-2H3.
What are the key properties of [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate?
[4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate has a molecular weight of 612.77 g/mol, XLogP of 9.71, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-pentyl-2-pyridinyl)benzoyl]oxyphenyl] 4-(5-pentyl-2-pyridinyl)benzoate is sourced from PubChem (CID 3388338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).