ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine

C30H39NO3 — CID 90800401

IUPACethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
SMILESCC.CO.c1ccc(C2COc3ccccc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO2.C2H6.CH4O/c1-2-8-21(9-3-1)25-20-30-26-11-5-4-10-24(26)27(25)22-12-14-23(15-13-22)29-19-18-28-16-6-7-17-28;2*1-2/h1-5,8-15,25,27H,6-7,16-20H2;1-2H3;2H,1H3
InChIKeyXPDFLUIYGPHYDC-UHFFFAOYSA-N
MW461.65 g/mol
LogP6.10
Rot. Bonds6

About ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine

ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine (PubChem CID 90800401) has the molecular formula C30H39NO3 and a molecular weight of 461.65 g/mol. Its IUPAC name is ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Nameethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
PubChem CID90800401
Molecular FormulaC30H39NO3
Molecular Weight461.65 g/mol
Exact Mass461.29
IUPAC Nameethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
SMILESCC.CO.c1ccc(C2COc3ccccc3C2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO2.C2H6.CH4O/c1-2-8-21(9-3-1)25-20-30-26-11-5-4-10-24(26)27(25)22-12-14-23(15-13-22)29-19-18-28-16-6-7-17-28;2*1-2/h1-5,8-15,25,27H,6-7,16-20H2;1-2H3;2H,1H3
InChIKeyXPDFLUIYGPHYDC-UHFFFAOYSA-N
XLogP6.10
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
CID 90958030
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491
(3R,4R)-3-phenyl-4-[4-(8-pyrrolidin-1-yloctoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67558949
1-[2-[4-[3-(2-fluorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]pyrrolidine
CID 18355523
1-[2-[4-[7-methoxy-3-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]phenoxy]ethyl]piperidine
CID 18355537
N-butyl-N-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]butan-1-amine
CID 56975749
1-[2-[4-(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 57304704
4-(4-methoxyphenyl)-3-phenyl-3,4-dihydro-2H-chromene
CID 20703979
(3S,4R)-3-(3,4-dimethoxyphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 54195958
1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine
CID 3088987

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine?
The IUPAC name of ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine (CID 90800401) is ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine.
What is the SMILES notation for ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine?
The canonical SMILES for ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine is CC.CO.c1ccc(C2COc3ccccc3C2c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine?
The InChIKey is XPDFLUIYGPHYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2.C2H6.CH4O/c1-2-8-21(9-3-1)25-20-30-26-11-5-4-10-24(26)27(25)22-12-14-23(15-13-22)29-19-18-28-16-6-7-17-28;2*1-2/h1-5,8-15,25,27H,6-7,16-20H2;1-2H3;2H,1H3.
What are the key properties of ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine?
ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine has a molecular weight of 461.65 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 90800401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).