1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium

C30H34NO2+ — CID 54023147

IUPAC1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium
SMILESCC1=C(c2ccc(C)cc2)C(c2ccc(OCC[NH+]3CCCC3)cc2)Oc2cc(C)ccc21
InChIInChI=1S/C30H33NO2/c1-21-6-9-24(10-7-21)29-23(3)27-15-8-22(2)20-28(27)33-30(29)25-11-13-26(14-12-25)32-19-18-31-16-4-5-17-31/h6-15,20,30H,4-5,16-19H2,1-3H3/p+1
InChIKeyLAIKTHBKBRLCIK-UHFFFAOYSA-O
MW440.61 g/mol
LogP5.43
Rot. Bonds6

About 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium

1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium (PubChem CID 54023147) has the molecular formula C30H34NO2+ and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium
PubChem CID54023147
Molecular FormulaC30H34NO2+
Molecular Weight440.61 g/mol
Exact Mass440.26
IUPAC Name1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium
SMILESCC1=C(c2ccc(C)cc2)C(c2ccc(OCC[NH+]3CCCC3)cc2)Oc2cc(C)ccc21
InChIInChI=1S/C30H33NO2/c1-21-6-9-24(10-7-21)29-23(3)27-15-8-22(2)20-28(27)33-30(29)25-11-13-26(14-12-25)32-19-18-31-16-4-5-17-31/h6-15,20,30H,4-5,16-19H2,1-3H3/p+1
InChIKeyLAIKTHBKBRLCIK-UHFFFAOYSA-O
XLogP5.43
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane
CID 143701534
[4-[(2S)-7-(2,2-dimethylpropanoyloxy)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenyl] 2,2-dimethylpropanoate;(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride
CID 158866042
bis((7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-oxomethanesulfinate);bis((2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol);3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2H-chromen-7-ol;chloride
CID 157394345
1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
CID 14751389
4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
CID 16656741
4-methyl-2-(4-methylphenyl)-3-phenyl-2H-chromen-7-ol
CID 176984968
5-[7-methoxy-4-methyl-2-(4-propoxyphenyl)-2H-chromen-3-yl]-1H-pyridin-2-one
CID 71065162
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile
CID 86764356
3-(3,5-difluorophenyl)-4-methyl-2-(4-methylphenyl)-2H-chromen-7-ol
CID 155589063
3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine
CID 121241704
1-[2-(4-methoxyphenoxy)ethyl]azepan-1-ium
CID 7412859
2-[4-[6-methoxy-3-(3-methoxyphenyl)-4-methyl-2H-chromen-2-yl]phenoxy]ethanol
CID 121242104

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium?
The IUPAC name of 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium (CID 54023147) is 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium is CC1=C(c2ccc(C)cc2)C(c2ccc(OCC[NH+]3CCCC3)cc2)Oc2cc(C)ccc21.
What is the InChIKey of 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium?
The InChIKey is LAIKTHBKBRLCIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33NO2/c1-21-6-9-24(10-7-21)29-23(3)27-15-8-22(2)20-28(27)33-30(29)25-11-13-26(14-12-25)32-19-18-31-16-4-5-17-31/h6-15,20,30H,4-5,16-19H2,1-3H3/p+1.
What are the key properties of 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium?
1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium has a molecular weight of 440.61 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]pyrrolidin-1-ium is sourced from PubChem (CID 54023147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).