methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate

C24H29NO4 — CID 22107101

IUPACmethyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCc1ccccc1-c1ccc(OC2CC(C(=O)OC)NC2=O)cc1
InChIInChI=1S/C24H29NO4/c1-3-4-5-6-9-17-10-7-8-11-20(17)18-12-14-19(15-13-18)29-22-16-21(24(27)28-2)25-23(22)26/h7-8,10-15,21-22H,3-6,9,16H2,1-2H3,(H,25,26)
InChIKeyNXCXKWBHVPRUCW-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.29
Rot. Bonds9

About methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate

methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate (PubChem CID 22107101) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate
PubChem CID22107101
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namemethyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCc1ccccc1-c1ccc(OC2CC(C(=O)OC)NC2=O)cc1
InChIInChI=1S/C24H29NO4/c1-3-4-5-6-9-17-10-7-8-11-20(17)18-12-14-19(15-13-18)29-22-16-21(24(27)28-2)25-23(22)26/h7-8,10-15,21-22H,3-6,9,16H2,1-2H3,(H,25,26)
InChIKeyNXCXKWBHVPRUCW-UHFFFAOYSA-N
XLogP4.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate (CID 22107101) is methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate is CCCCCCc1ccccc1-c1ccc(OC2CC(C(=O)OC)NC2=O)cc1.
What is the InChIKey of methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is NXCXKWBHVPRUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-3-4-5-6-9-17-10-7-8-11-20(17)18-12-14-19(15-13-18)29-22-16-21(24(27)28-2)25-23(22)26/h7-8,10-15,21-22H,3-6,9,16H2,1-2H3,(H,25,26).
What are the key properties of methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate?
methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-hexylphenyl)phenoxy]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 22107101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).