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

C29H31NO3 — CID 152692188

IUPAC[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone
SMILESCOc1ccc(CC2=C(C(=O)c3ccc(OCCN(C)C)cc3)c3ccccc3CC2)cc1
InChIInChI=1S/C29H31NO3/c1-30(2)18-19-33-26-16-12-23(13-17-26)29(31)28-24(11-10-22-6-4-5-7-27(22)28)20-21-8-14-25(32-3)15-9-21/h4-9,12-17H,10-11,18-20H2,1-3H3
InChIKeyZPUMYEOTEOZBCZ-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.46
Rot. Bonds9

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

[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone (PubChem CID 152692188) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone
PubChem CID152692188
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone
SMILESCOc1ccc(CC2=C(C(=O)c3ccc(OCCN(C)C)cc3)c3ccccc3CC2)cc1
InChIInChI=1S/C29H31NO3/c1-30(2)18-19-33-26-16-12-23(13-17-26)29(31)28-24(11-10-22-6-4-5-7-27(22)28)20-21-8-14-25(32-3)15-9-21/h4-9,12-17H,10-11,18-20H2,1-3H3
InChIKeyZPUMYEOTEOZBCZ-UHFFFAOYSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone with MolForge

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Related Compounds

[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate
CID 67846903
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846715
[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]-[4-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]methanone
CID 10116007
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
2-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715461
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
[4-(2-bromoethoxy)phenyl]-[6-methoxy-2-(2-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]methanone
CID 18182638
4-(methoxymethyl)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 78794092
[4-[2-(dimethylamino)ethoxy]phenyl]-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methanone
CID 13362185
5,6-dihydrobenzo[b][1]benzazepin-11-yl-[4-[3-(dimethylamino)propoxy]phenyl]methanone
CID 162672250

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone?
The IUPAC name of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone (CID 152692188) is [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone is COc1ccc(CC2=C(C(=O)c3ccc(OCCN(C)C)cc3)c3ccccc3CC2)cc1.
What is the InChIKey of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone?
The InChIKey is ZPUMYEOTEOZBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO3/c1-30(2)18-19-33-26-16-12-23(13-17-26)29(31)28-24(11-10-22-6-4-5-7-27(22)28)20-21-8-14-25(32-3)15-9-21/h4-9,12-17H,10-11,18-20H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone?
[4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone has a molecular weight of 441.57 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethoxy]phenyl]-[2-[(4-methoxyphenyl)methyl]-3,4-dihydronaphthalen-1-yl]methanone is sourced from PubChem (CID 152692188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).