1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine

C30H35NO2 — CID 23000654

IUPAC1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(C(c2ccc(OC(C)N3CCCC3)cc2)c2cccc3c2CCCC3)cc1
InChIInChI=1S/C30H35NO2/c1-22(31-20-5-6-21-31)33-27-18-14-25(15-19-27)30(24-12-16-26(32-2)17-13-24)29-11-7-9-23-8-3-4-10-28(23)29/h7,9,11-19,22,30H,3-6,8,10,20-21H2,1-2H3
InChIKeyBVGQQOIRUDNTDG-UHFFFAOYSA-N
MW441.62 g/mol
LogP6.57
Rot. Bonds7

About 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine

1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine (PubChem CID 23000654) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine
PubChem CID23000654
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Name1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc(C(c2ccc(OC(C)N3CCCC3)cc2)c2cccc3c2CCCC3)cc1
InChIInChI=1S/C30H35NO2/c1-22(31-20-5-6-21-31)33-27-18-14-25(15-19-27)30(24-12-16-26(32-2)17-13-24)29-11-7-9-23-8-3-4-10-28(23)29/h7,9,11-19,22,30H,3-6,8,10,20-21H2,1-2H3
InChIKeyBVGQQOIRUDNTDG-UHFFFAOYSA-N
XLogP6.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine (CID 23000654) is 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine is COc1ccc(C(c2ccc(OC(C)N3CCCC3)cc2)c2cccc3c2CCCC3)cc1.
What is the InChIKey of 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine?
The InChIKey is BVGQQOIRUDNTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2/c1-22(31-20-5-6-21-31)33-27-18-14-25(15-19-27)30(24-12-16-26(32-2)17-13-24)29-11-7-9-23-8-3-4-10-28(23)29/h7,9,11-19,22,30H,3-6,8,10,20-21H2,1-2H3.
What are the key properties of 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine?
1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine has a molecular weight of 441.62 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(4-methoxyphenyl)-(5,6,7,8-tetrahydronaphthalen-1-yl)methyl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 23000654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).