1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine

C28H30FNO3 — CID 18355523

IUPAC1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc2c(c1)OCC(c1ccccc1F)C2c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C28H30FNO3/c1-31-22-12-13-24-27(18-22)33-19-25(23-6-2-3-7-26(23)29)28(24)20-8-10-21(11-9-20)32-17-16-30-14-4-5-15-30/h2-3,6-13,18,25,28H,4-5,14-17,19H2,1H3
InChIKeyMCNXZAWCMVYDOJ-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.62
Rot. Bonds7

About 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine

1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine (PubChem CID 18355523) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine
PubChem CID18355523
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine
SMILESCOc1ccc2c(c1)OCC(c1ccccc1F)C2c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C28H30FNO3/c1-31-22-12-13-24-27(18-22)33-19-25(23-6-2-3-7-26(23)29)28(24)20-8-10-21(11-9-20)32-17-16-30-14-4-5-15-30/h2-3,6-13,18,25,28H,4-5,14-17,19H2,1H3
InChIKeyMCNXZAWCMVYDOJ-UHFFFAOYSA-N
XLogP5.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[(3R,4S)-3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine;1-[2-[4-[(3R,4S)-7-methoxy-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
CID 159633341
1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
CID 18355537
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487
ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 90800401
1-[2-[4-[(3R,4S)-7-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]sulfanylethyl]pyrrolidine
CID 102510804
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 86757590
1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine
CID 3088987
methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
CID 90958030
1-[2-[4-(7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine;hydrochloride
CID 24845436
1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
1-[2-[[(6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]ethyl]piperidine
CID 46193969

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine (CID 18355523) is 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine is COc1ccc2c(c1)OCC(c1ccccc1F)C2c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine?
The InChIKey is MCNXZAWCMVYDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-31-22-12-13-24-27(18-22)33-19-25(23-6-2-3-7-26(23)29)28(24)20-8-10-21(11-9-20)32-17-16-30-14-4-5-15-30/h2-3,6-13,18,25,28H,4-5,14-17,19H2,1H3.
What are the key properties of 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine?
1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine has a molecular weight of 447.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 18355523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).