[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone

C31H34NO3+ — CID 10116007

IUPAC[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone
SMILESCOc1ccc(C2=C(C(=O)c3ccc(OCC[N+]4(C)CCCC4)cc3)c3ccccc3CC2)cc1
InChIInChI=1S/C31H34NO3/c1-32(19-5-6-20-32)21-22-35-27-16-11-25(12-17-27)31(33)30-28-8-4-3-7-23(28)13-18-29(30)24-9-14-26(34-2)15-10-24/h3-4,7-12,14-17H,5-6,13,18-22H2,1-2H3/q+1
InChIKeyIVUMUAWUGHDCNX-UHFFFAOYSA-N
MW468.62 g/mol
LogP6.05
Rot. Bonds8

About [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone

[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone (PubChem CID 10116007) has the molecular formula C31H34NO3+ and a molecular weight of 468.62 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone
PubChem CID10116007
Molecular FormulaC31H34NO3+
Molecular Weight468.62 g/mol
Exact Mass468.25
IUPAC Name[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone
SMILESCOc1ccc(C2=C(C(=O)c3ccc(OCC[N+]4(C)CCCC4)cc3)c3ccccc3CC2)cc1
InChIInChI=1S/C31H34NO3/c1-32(19-5-6-20-32)21-22-35-27-16-11-25(12-17-27)31(33)30-28-8-4-3-7-23(28)13-18-29(30)24-9-14-26(34-2)15-10-24/h3-4,7-12,14-17H,5-6,13,18-22H2,1-2H3/q+1
InChIKeyIVUMUAWUGHDCNX-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone
CID 152692188
[4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone
CID 18182638
[4-(2-hexyliminoethoxy)phenyl]-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3,4-dihydronaphthalen-1-yl]methanone
CID 56981705
1-[2-[4-[[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methyl]phenoxy]ethyl]piperidine
CID 23300067
[4-(2-hydroxyethoxy)phenyl]-(4-methoxyphenyl)methanone
CID 66778395
1-[8-(4-methoxyphenyl)-7-phenyl-5,6-dihydronaphthalen-2-yl]ethanone
CID 134851549
(4-butoxyphenyl)-[5-methyl-2-(4-methylphenyl)-3H-inden-1-yl]methanone
CID 20701193
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
[6-hydroxy-2-(3-hydroxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 18182717
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 46531241
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone?
The IUPAC name of [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone (CID 10116007) is [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone.
What is the SMILES notation for [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone?
The canonical SMILES for [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone is COc1ccc(C2=C(C(=O)c3ccc(OCC[N+]4(C)CCCC4)cc3)c3ccccc3CC2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone?
The InChIKey is IVUMUAWUGHDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34NO3/c1-32(19-5-6-20-32)21-22-35-27-16-11-25(12-17-27)31(33)30-28-8-4-3-7-23(28)13-18-29(30)24-9-14-26(34-2)15-10-24/h3-4,7-12,14-17H,5-6,13,18-22H2,1-2H3/q+1.
What are the key properties of [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone?
[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone has a molecular weight of 468.62 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone is sourced from PubChem (CID 10116007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).