1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone

C25H27NO3 — CID 46947931

IUPAC1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone
SMILESCOc1ccc(CN2CCC(C)(Oc3ccc(C(C)=O)cc3)C2)c2ccccc12
InChIInChI=1S/C25H27NO3/c1-18(27)19-8-11-21(12-9-19)29-25(2)14-15-26(17-25)16-20-10-13-24(28-3)23-7-5-4-6-22(20)23/h4-13H,14-17H2,1-3H3
InChIKeyKFNHYIBJRWUPOS-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.09
Rot. Bonds6

About 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone

1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone (PubChem CID 46947931) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone
PubChem CID46947931
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone
SMILESCOc1ccc(CN2CCC(C)(Oc3ccc(C(C)=O)cc3)C2)c2ccccc12
InChIInChI=1S/C25H27NO3/c1-18(27)19-8-11-21(12-9-19)29-25(2)14-15-26(17-25)16-20-10-13-24(28-3)23-7-5-4-6-22(20)23/h4-13H,14-17H2,1-3H3
InChIKeyKFNHYIBJRWUPOS-UHFFFAOYSA-N
XLogP5.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone (CID 46947931) is 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone is COc1ccc(CN2CCC(C)(Oc3ccc(C(C)=O)cc3)C2)c2ccccc12.
What is the InChIKey of 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone?
The InChIKey is KFNHYIBJRWUPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-18(27)19-8-11-21(12-9-19)29-25(2)14-15-26(17-25)16-20-10-13-24(28-3)23-7-5-4-6-22(20)23/h4-13H,14-17H2,1-3H3.
What are the key properties of 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone?
1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone has a molecular weight of 389.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(4-methoxynaphthalen-1-yl)methyl]-3-methylpyrrolidin-3-yl]oxyphenyl]ethanone is sourced from PubChem (CID 46947931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).