1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine

C28H29NO2 — CID 14751389

IUPAC1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
SMILESCC1=C(c2ccccc2)C(c2ccc(OCCN3CCCC3)cc2)Oc2ccccc21
InChIInChI=1S/C28H29NO2/c1-21-25-11-5-6-12-26(25)31-28(27(21)22-9-3-2-4-10-22)23-13-15-24(16-14-23)30-20-19-29-17-7-8-18-29/h2-6,9-16,28H,7-8,17-20H2,1H3
InChIKeyFRZILSRBKPFPEC-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.23
Rot. Bonds6

About 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine

1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine (PubChem CID 14751389) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
PubChem CID14751389
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine
SMILESCC1=C(c2ccccc2)C(c2ccc(OCCN3CCCC3)cc2)Oc2ccccc21
InChIInChI=1S/C28H29NO2/c1-21-25-11-5-6-12-26(25)31-28(27(21)22-9-3-2-4-10-22)23-13-15-24(16-14-23)30-20-19-29-17-7-8-18-29/h2-6,9-16,28H,7-8,17-20H2,1H3
InChIKeyFRZILSRBKPFPEC-UHFFFAOYSA-N
XLogP6.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(fluoromethyl)-1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]azetidine
CID 121241704
ethane;3-(fluoromethyl)-1-[2-[4-[(2S)-4-methyl-3-phenyl-2H-chromen-2-yl]phenoxy]ethyl]azetidine;methanol
CID 161163578
1-[2-[4-[(2S)-4,7-dimethyl-3-(4-methylphenyl)-2H-chromen-2-yl]phenoxy]ethyl]piperidine;ethane
CID 143701534
3-[4-methyl-2-[5-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]-2H-chromen-3-yl]phenol
CID 155394290
2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609797
2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 78132252
4-[(2S)-7-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]phenol
CID 16656741
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 71609987
(2R)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-3-phenyl-2H-chromen-6-ol
CID 118364611
3-(2,2-dimethylpropanoyloxy)-2,2-dimethyl-3-[4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-3-yl]-3-phenylpropanoic acid
CID 150040280
1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
CID 10765621
tert-butyl-dimethyl-[[19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12,14,16-heptaen-5-yl]oxy]silane
CID 69314333

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine (CID 14751389) is 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine is CC1=C(c2ccccc2)C(c2ccc(OCCN3CCCC3)cc2)Oc2ccccc21.
What is the InChIKey of 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine?
The InChIKey is FRZILSRBKPFPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-21-25-11-5-6-12-26(25)31-28(27(21)22-9-3-2-4-10-22)23-13-15-24(16-14-23)30-20-19-29-17-7-8-18-29/h2-6,9-16,28H,7-8,17-20H2,1H3.
What are the key properties of 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine?
1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine has a molecular weight of 411.55 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-methyl-3-phenyl-2H-chromen-2-yl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 14751389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).