5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one

C38H44FNO7 — CID 118229911

IUPAC5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
SMILESC[C@@H]1CCN(CCOc2ccc(C3Oc4cc(OC5CCCCO5)cc(F)c4C(=O)C3c3ccc(OC4CCCCO4)cc3)cc2)C1
InChIInChI=1S/C38H44FNO7/c1-25-16-17-40(24-25)18-21-42-28-12-10-27(11-13-28)38-35(26-8-14-29(15-9-26)45-33-6-2-4-19-43-33)37(41)36-31(39)22-30(23-32(36)47-38)46-34-7-3-5-20-44-34/h8-15,22-23,25,33-35,38H,2-7,16-21,24H2,1H3/t25-,33?,34?,35?,38?/m1/s1
InChIKeyASYMZAPHEFOUGD-FGTQAROXSA-N
MW645.77 g/mol
LogP7.46
Rot. Bonds10

About 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one

5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 118229911) has the molecular formula C38H44FNO7 and a molecular weight of 645.77 g/mol. Its IUPAC name is 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
PubChem CID118229911
Molecular FormulaC38H44FNO7
Molecular Weight645.77 g/mol
Exact Mass645.31
IUPAC Name5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
SMILESC[C@@H]1CCN(CCOc2ccc(C3Oc4cc(OC5CCCCO5)cc(F)c4C(=O)C3c3ccc(OC4CCCCO4)cc3)cc2)C1
InChIInChI=1S/C38H44FNO7/c1-25-16-17-40(24-25)18-21-42-28-12-10-27(11-13-28)38-35(26-8-14-29(15-9-26)45-33-6-2-4-19-43-33)37(41)36-31(39)22-30(23-32(36)47-38)46-34-7-3-5-20-44-34/h8-15,22-23,25,33-35,38H,2-7,16-21,24H2,1H3/t25-,33?,34?,35?,38?/m1/s1
InChIKeyASYMZAPHEFOUGD-FGTQAROXSA-N
XLogP7.46
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one (CID 118229911) is 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one is C[C@@H]1CCN(CCOc2ccc(C3Oc4cc(OC5CCCCO5)cc(F)c4C(=O)C3c3ccc(OC4CCCCO4)cc3)cc2)C1.
What is the InChIKey of 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is ASYMZAPHEFOUGD-FGTQAROXSA-N. The full InChI is InChI=1S/C38H44FNO7/c1-25-16-17-40(24-25)18-21-42-28-12-10-27(11-13-28)38-35(26-8-14-29(15-9-26)45-33-6-2-4-19-43-33)37(41)36-31(39)22-30(23-32(36)47-38)46-34-7-3-5-20-44-34/h8-15,22-23,25,33-35,38H,2-7,16-21,24H2,1H3/t25-,33?,34?,35?,38?/m1/s1.
What are the key properties of 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 645.77 g/mol, XLogP of 7.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 118229911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).