1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one

C34H36N2O3 — CID 153219617

IUPAC1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCN(C)CC(=O)Cc1ccccc1-c1ccccc1CCOc1ccc(CC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C34H36N2O3/c1-36(2)25-31(38)23-29-10-4-6-12-34(29)33-11-5-3-9-28(33)19-21-39-32-17-14-26(15-18-32)22-30(37)16-13-27-8-7-20-35-24-27/h3-12,14-15,17-18,20,24H,13,16,19,21-23,25H2,1-2H3
InChIKeyWNJUOFAHHHIVSN-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.79
Rot. Bonds14

About 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one

1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one (PubChem CID 153219617) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one
PubChem CID153219617
Molecular FormulaC34H36N2O3
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC Name1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one
SMILESCN(C)CC(=O)Cc1ccccc1-c1ccccc1CCOc1ccc(CC(=O)CCc2cccnc2)cc1
InChIInChI=1S/C34H36N2O3/c1-36(2)25-31(38)23-29-10-4-6-12-34(29)33-11-5-3-9-28(33)19-21-39-32-17-14-26(15-18-32)22-30(37)16-13-27-8-7-20-35-24-27/h3-12,14-15,17-18,20,24H,13,16,19,21-23,25H2,1-2H3
InChIKeyWNJUOFAHHHIVSN-UHFFFAOYSA-N
XLogP5.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-[4-(2-oxo-4-pyridin-3-ylbutyl)phenoxy]ethyl]phenyl]benzoic acid
CID 149033960
1-[4-[2-(2-phenylphenyl)ethoxy]phenyl]-4-pyridin-4-ylbutan-2-one
CID 158757957
N,N-dimethyl-2-[2-[2-[4-[4-(1-methylpyridin-1-ium-3-yl)-2-oxobutyl]phenoxy]ethyl]phenyl]benzenesulfonamide
CID 147165042
N-methyl-4-(2-oxo-4-pyridin-3-ylbutyl)-N-(2-phenylphenyl)benzamide
CID 159838586
1-[4-[[2-[3-[1-(cyclopropylamino)ethyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 161333192
1-[4-[[2-[3-[(cyclopropylamino)methyl]phenyl]phenyl]methoxy]phenyl]-4-pyridin-3-ylbutan-2-one
CID 161398911
N-methyl-N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]-2-phenylbenzenesulfonamide
CID 153188468
1-[4-[(2-chlorophenoxy)methyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147492426
1-[4-[2-(2-phenylphenoxy)ethyl]phenyl]-5-pyridin-3-ylpentan-3-one
CID 161218942
N-[(4-ethylphenyl)methyl]-3-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 55595750
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
4-pyridin-3-yl-1-[4-[[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]methoxy]phenyl]butan-2-one
CID 161445651

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one (CID 153219617) is 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one is CN(C)CC(=O)Cc1ccccc1-c1ccccc1CCOc1ccc(CC(=O)CCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one?
The InChIKey is WNJUOFAHHHIVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-36(2)25-31(38)23-29-10-4-6-12-34(29)33-11-5-3-9-28(33)19-21-39-32-17-14-26(15-18-32)22-30(37)16-13-27-8-7-20-35-24-27/h3-12,14-15,17-18,20,24H,13,16,19,21-23,25H2,1-2H3.
What are the key properties of 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one?
1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one has a molecular weight of 520.67 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[2-[3-(dimethylamino)-2-oxopropyl]phenyl]phenyl]ethoxy]phenyl]-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 153219617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).