2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate

C54H70N4O8 — CID 102143182

IUPAC2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate
SMILESCCCCC[C@@H]1[C@@H](C)C(c2ccc(C(=O)CCOCCOCCOCCOC(=O)c3ccc(C4=NN(c5ccc(OC)cc5)[C@@H](CCCCC)[C@@H]4C)cc3)cc2)=NN1c1ccc(OC)cc1
InChIInChI=1S/C54H70N4O8/c1-7-9-11-13-49-39(3)52(55-57(49)45-23-27-47(61-5)28-24-45)42-17-15-41(16-18-42)51(59)31-32-63-33-34-64-35-36-65-37-38-66-54(60)44-21-19-43(20-22-44)53-40(4)50(14-12-10-8-2)58(56-53)46-25-29-48(62-6)30-26-46/h15-30,39-40,49-50H,7-14,31-38H2,1-6H3/t39-,40+,49-,50+/m1/s1
InChIKeyRESRBDRRYJFUJQ-GWKXCSGESA-N
MW903.17 g/mol
LogP10.80
Rot. Bonds28

About 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate

2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate (PubChem CID 102143182) has the molecular formula C54H70N4O8 and a molecular weight of 903.17 g/mol. Its IUPAC name is 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate.

Molecular Properties

Compound Name2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate
PubChem CID102143182
Molecular FormulaC54H70N4O8
Molecular Weight903.17 g/mol
Exact Mass902.52
IUPAC Name2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate
SMILESCCCCC[C@@H]1[C@@H](C)C(c2ccc(C(=O)CCOCCOCCOCCOC(=O)c3ccc(C4=NN(c5ccc(OC)cc5)[C@@H](CCCCC)[C@@H]4C)cc3)cc2)=NN1c1ccc(OC)cc1
InChIInChI=1S/C54H70N4O8/c1-7-9-11-13-49-39(3)52(55-57(49)45-23-27-47(61-5)28-24-45)42-17-15-41(16-18-42)51(59)31-32-63-33-34-64-35-36-65-37-38-66-54(60)44-21-19-43(20-22-44)53-40(4)50(14-12-10-8-2)58(56-53)46-25-29-48(62-6)30-26-46/h15-30,39-40,49-50H,7-14,31-38H2,1-6H3/t39-,40+,49-,50+/m1/s1
InChIKeyRESRBDRRYJFUJQ-GWKXCSGESA-N
XLogP10.80
TPSA120.72 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.17
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate with MolForge

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Related Compounds

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CID 173266038

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate?
The IUPAC name of 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate (CID 102143182) is 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate.
What is the SMILES notation for 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate?
The canonical SMILES for 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate is CCCCC[C@@H]1[C@@H](C)C(c2ccc(C(=O)CCOCCOCCOCCOC(=O)c3ccc(C4=NN(c5ccc(OC)cc5)[C@@H](CCCCC)[C@@H]4C)cc3)cc2)=NN1c1ccc(OC)cc1.
What is the InChIKey of 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate?
The InChIKey is RESRBDRRYJFUJQ-GWKXCSGESA-N. The full InChI is InChI=1S/C54H70N4O8/c1-7-9-11-13-49-39(3)52(55-57(49)45-23-27-47(61-5)28-24-45)42-17-15-41(16-18-42)51(59)31-32-63-33-34-64-35-36-65-37-38-66-54(60)44-21-19-43(20-22-44)53-40(4)50(14-12-10-8-2)58(56-53)46-25-29-48(62-6)30-26-46/h15-30,39-40,49-50H,7-14,31-38H2,1-6H3/t39-,40+,49-,50+/m1/s1.
What are the key properties of 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate?
2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate has a molecular weight of 903.17 g/mol, XLogP of 10.80, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[4-[(3R,4R)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]phenyl]-3-oxopropoxy]ethoxy]ethoxy]ethyl 4-[(3S,4S)-2-(4-methoxyphenyl)-4-methyl-3-pentyl-3,4-dihydropyrazol-5-yl]benzoate is sourced from PubChem (CID 102143182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).