2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol

C30H31F2NO3 — CID 138541461

IUPAC2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2ccc(F)cc2)C(c2ccc(OCC(C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H31F2NO3/c1-19(33-14-13-21(16-31)17-33)18-35-26-10-5-23(6-11-26)30-29(22-3-7-24(32)8-4-22)20(2)27-15-25(34)9-12-28(27)36-30/h3-12,15,19,21,30,34H,13-14,16-18H2,1-2H3/t19?,21-,30?/m0/s1
InChIKeyDUDUQTRMRIAUGJ-LNOFZLLSSA-N
MW491.58 g/mol
LogP6.65
Rot. Bonds7

About 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol

2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 138541461) has the molecular formula C30H31F2NO3 and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

Compound Name2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
PubChem CID138541461
Molecular FormulaC30H31F2NO3
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
SMILESCC1=C(c2ccc(F)cc2)C(c2ccc(OCC(C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21
InChIInChI=1S/C30H31F2NO3/c1-19(33-14-13-21(16-31)17-33)18-35-26-10-5-23(6-11-26)30-29(22-3-7-24(32)8-4-22)20(2)27-15-25(34)9-12-28(27)36-30/h3-12,15,19,21,30,34H,13-14,16-18H2,1-2H3/t19?,21-,30?/m0/s1
InChIKeyDUDUQTRMRIAUGJ-LNOFZLLSSA-N
XLogP6.65
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
The IUPAC name of 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol (CID 138541461) is 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol.
What is the SMILES notation for 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
The canonical SMILES for 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2ccc(F)cc2)C(c2ccc(OCC(C)N3CC[C@@H](CF)C3)cc2)Oc2ccc(O)cc21.
What is the InChIKey of 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
The InChIKey is DUDUQTRMRIAUGJ-LNOFZLLSSA-N. The full InChI is InChI=1S/C30H31F2NO3/c1-19(33-14-13-21(16-31)17-33)18-35-26-10-5-23(6-11-26)30-29(22-3-7-24(32)8-4-22)20(2)27-15-25(34)9-12-28(27)36-30/h3-12,15,19,21,30,34H,13-14,16-18H2,1-2H3/t19?,21-,30?/m0/s1.
What are the key properties of 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol?
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 491.58 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 138541461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).