1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine

C27H33NO3 — CID 89277936

IUPAC1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine
SMILESC=C(C)c1c(OCCN2CCCC2)c(OCCCc2ccccc2)c2occc2c1C
InChIInChI=1S/C27H33NO3/c1-20(2)24-21(3)23-13-18-30-25(23)27(26(24)31-19-16-28-14-7-8-15-28)29-17-9-12-22-10-5-4-6-11-22/h4-6,10-11,13,18H,1,7-9,12,14-17,19H2,2-3H3
InChIKeyKEXVLHMRJVNWIH-UHFFFAOYSA-N
MW419.57 g/mol
LogP6.26
Rot. Bonds10

About 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine

1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine (PubChem CID 89277936) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine
PubChem CID89277936
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine
SMILESC=C(C)c1c(OCCN2CCCC2)c(OCCCc2ccccc2)c2occc2c1C
InChIInChI=1S/C27H33NO3/c1-20(2)24-21(3)23-13-18-30-25(23)27(26(24)31-19-16-28-14-7-8-15-28)29-17-9-12-22-10-5-4-6-11-22/h4-6,10-11,13,18H,1,7-9,12,14-17,19H2,2-3H3
InChIKeyKEXVLHMRJVNWIH-UHFFFAOYSA-N
XLogP6.26
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
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 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine (CID 89277936) is 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine is C=C(C)c1c(OCCN2CCCC2)c(OCCCc2ccccc2)c2occc2c1C.
What is the InChIKey of 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine?
The InChIKey is KEXVLHMRJVNWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-20(2)24-21(3)23-13-18-30-25(23)27(26(24)31-19-16-28-14-7-8-15-28)29-17-9-12-22-10-5-4-6-11-22/h4-6,10-11,13,18H,1,7-9,12,14-17,19H2,2-3H3.
What are the key properties of 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine?
1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine has a molecular weight of 419.57 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine is sourced from PubChem (CID 89277936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).