4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol

C28H34FNO5 — CID 175799549

IUPAC4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol
SMILESCOC(OC)C1CCN(c2ccc(C3=C(C4CCOCC4)COc4cc(O)ccc43)cc2F)CC1
InChIInChI=1S/C28H34FNO5/c1-32-28(33-2)19-7-11-30(12-8-19)25-6-3-20(15-24(25)29)27-22-5-4-21(31)16-26(22)35-17-23(27)18-9-13-34-14-10-18/h3-6,15-16,18-19,28,31H,7-14,17H2,1-2H3
InChIKeySTGNTEQDSWIASP-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.99
Rot. Bonds6

About 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol

4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol (PubChem CID 175799549) has the molecular formula C28H34FNO5 and a molecular weight of 483.58 g/mol. Its IUPAC name is 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol.

Molecular Properties

Compound Name4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol
PubChem CID175799549
Molecular FormulaC28H34FNO5
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol
SMILESCOC(OC)C1CCN(c2ccc(C3=C(C4CCOCC4)COc4cc(O)ccc43)cc2F)CC1
InChIInChI=1S/C28H34FNO5/c1-32-28(33-2)19-7-11-30(12-8-19)25-6-3-20(15-24(25)29)27-22-5-4-21(31)16-26(22)35-17-23(27)18-9-13-34-14-10-18/h3-6,15-16,18-19,28,31H,7-14,17H2,1-2H3
InChIKeySTGNTEQDSWIASP-UHFFFAOYSA-N
XLogP4.99
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol?
The IUPAC name of 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol (CID 175799549) is 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol.
What is the SMILES notation for 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol?
The canonical SMILES for 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol is COC(OC)C1CCN(c2ccc(C3=C(C4CCOCC4)COc4cc(O)ccc43)cc2F)CC1.
What is the InChIKey of 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol?
The InChIKey is STGNTEQDSWIASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO5/c1-32-28(33-2)19-7-11-30(12-8-19)25-6-3-20(15-24(25)29)27-22-5-4-21(31)16-26(22)35-17-23(27)18-9-13-34-14-10-18/h3-6,15-16,18-19,28,31H,7-14,17H2,1-2H3.
What are the key properties of 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol?
4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol has a molecular weight of 483.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-3-(oxan-4-yl)-2H-chromen-7-ol is sourced from PubChem (CID 175799549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).