1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine

C26H33NO2 — CID 161083204

IUPAC1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine
SMILESC=C(C)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OC4CC4)cc3C)C2)cc1
InChIInChI=1S/C26H33NO2/c1-18(2)15-19(3)21-5-7-22(8-6-21)29-25-13-14-27(17-25)26-12-11-24(16-20(26)4)28-23-9-10-23/h5-8,11-12,16,19,23,25H,1,9-10,13-15,17H2,2-4H3/t19-,25?/m1/s1
InChIKeyVVCVRGXNEZKJRM-OEPVSBQMSA-N
MW391.56 g/mol
LogP6.26
Rot. Bonds8

About 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine

1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine (PubChem CID 161083204) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine.

Molecular Properties

Compound Name1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine
PubChem CID161083204
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine
SMILESC=C(C)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OC4CC4)cc3C)C2)cc1
InChIInChI=1S/C26H33NO2/c1-18(2)15-19(3)21-5-7-22(8-6-21)29-25-13-14-27(17-25)26-12-11-24(16-20(26)4)28-23-9-10-23/h5-8,11-12,16,19,23,25H,1,9-10,13-15,17H2,2-4H3/t19-,25?/m1/s1
InChIKeyVVCVRGXNEZKJRM-OEPVSBQMSA-N
XLogP6.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine?
The IUPAC name of 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine (CID 161083204) is 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine.
What is the SMILES notation for 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine?
The canonical SMILES for 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine is C=C(C)C[C@@H](C)c1ccc(OC2CCN(c3ccc(OC4CC4)cc3C)C2)cc1.
What is the InChIKey of 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine?
The InChIKey is VVCVRGXNEZKJRM-OEPVSBQMSA-N. The full InChI is InChI=1S/C26H33NO2/c1-18(2)15-19(3)21-5-7-22(8-6-21)29-25-13-14-27(17-25)26-12-11-24(16-20(26)4)28-23-9-10-23/h5-8,11-12,16,19,23,25H,1,9-10,13-15,17H2,2-4H3/t19-,25?/m1/s1.
What are the key properties of 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine?
1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine has a molecular weight of 391.56 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine is sourced from PubChem (CID 161083204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).