bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate

C38H47NO5 — CID 90715344

IUPACbis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate
SMILESCCCc1ccc(C(C)OC(=O)CCC(CCCCc2nc3ccccc3o2)C(=O)OC(C)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C38H47NO5/c1-5-11-29-17-21-31(22-18-29)27(3)42-37(40)26-25-33(13-7-10-16-36-39-34-14-8-9-15-35(34)44-36)38(41)43-28(4)32-23-19-30(12-6-2)20-24-32/h8-9,14-15,17-24,27-28,33H,5-7,10-13,16,25-26H2,1-4H3
InChIKeyFKZDEDAFZQXMOQ-UHFFFAOYSA-N
MW597.80 g/mol
LogP9.45
Rot. Bonds17

About bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate

bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate (PubChem CID 90715344) has the molecular formula C38H47NO5 and a molecular weight of 597.80 g/mol. Its IUPAC name is bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate.

Molecular Properties

Compound Namebis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate
PubChem CID90715344
Molecular FormulaC38H47NO5
Molecular Weight597.80 g/mol
Exact Mass597.35
IUPAC Namebis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate
SMILESCCCc1ccc(C(C)OC(=O)CCC(CCCCc2nc3ccccc3o2)C(=O)OC(C)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C38H47NO5/c1-5-11-29-17-21-31(22-18-29)27(3)42-37(40)26-25-33(13-7-10-16-36-39-34-14-8-9-15-35(34)44-36)38(41)43-28(4)32-23-19-30(12-6-2)20-24-32/h8-9,14-15,17-24,27-28,33H,5-7,10-13,16,25-26H2,1-4H3
InChIKeyFKZDEDAFZQXMOQ-UHFFFAOYSA-N
XLogP9.45
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate?
The IUPAC name of bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate (CID 90715344) is bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate.
What is the SMILES notation for bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate?
The canonical SMILES for bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate is CCCc1ccc(C(C)OC(=O)CCC(CCCCc2nc3ccccc3o2)C(=O)OC(C)c2ccc(CCC)cc2)cc1.
What is the InChIKey of bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate?
The InChIKey is FKZDEDAFZQXMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NO5/c1-5-11-29-17-21-31(22-18-29)27(3)42-37(40)26-25-33(13-7-10-16-36-39-34-14-8-9-15-35(34)44-36)38(41)43-28(4)32-23-19-30(12-6-2)20-24-32/h8-9,14-15,17-24,27-28,33H,5-7,10-13,16,25-26H2,1-4H3.
What are the key properties of bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate?
bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate has a molecular weight of 597.80 g/mol, XLogP of 9.45, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-propylphenyl)ethyl] 2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioate is sourced from PubChem (CID 90715344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).