ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane

C86H128FN5O6 — CID 160572946

IUPACethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane
SMILESC.C1CCOCC1.CC.CC.CC.CC.CC.CC.CC.CC.O=C(CCc1ccc(COCCc2ccccc2-c2ccnc(F)c2)cc1)CCc1cccnc1.O=C(CCc1ccc(COCCc2ccccc2-c2ccnc(N3CCOCC3)c2)cc1)CCc1cccnc1
InChIInChI=1S/C34H37N3O3.C30H29FN2O2.C5H10O.8C2H6.CH4/c38-32(14-12-28-4-3-17-35-25-28)13-11-27-7-9-29(10-8-27)26-40-21-16-30-5-1-2-6-33(30)31-15-18-36-34(24-31)37-19-22-39-23-20-37;31-30-20-27(15-18-33-30)29-6-2-1-5-26(29)16-19-35-22-25-9-7-23(8-10-25)11-13-28(34)14-12-24-4-3-17-32-21-24;1-2-4-6-5-3-1;8*1-2;/h1-10,15,17-18,24-25H,11-14,16,19-23,26H2;1-10,15,17-18,20-21H,11-14,16,19,22H2;1-5H2;8*1-2H3;1H4
InChIKeyRATXROZGGKGZNV-UHFFFAOYSA-N
MW1347.00 g/mol
LogP22.08
Rot. Bonds25

About ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane

ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane (PubChem CID 160572946) has the molecular formula C86H128FN5O6 and a molecular weight of 1347.00 g/mol. Its IUPAC name is ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane.

Molecular Properties

Compound Nameethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane
PubChem CID160572946
Molecular FormulaC86H128FN5O6
Molecular Weight1347.00 g/mol
Exact Mass1345.98
IUPAC Nameethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane
SMILESC.C1CCOCC1.CC.CC.CC.CC.CC.CC.CC.CC.O=C(CCc1ccc(COCCc2ccccc2-c2ccnc(F)c2)cc1)CCc1cccnc1.O=C(CCc1ccc(COCCc2ccccc2-c2ccnc(N3CCOCC3)c2)cc1)CCc1cccnc1
InChIInChI=1S/C34H37N3O3.C30H29FN2O2.C5H10O.8C2H6.CH4/c38-32(14-12-28-4-3-17-35-25-28)13-11-27-7-9-29(10-8-27)26-40-21-16-30-5-1-2-6-33(30)31-15-18-36-34(24-31)37-19-22-39-23-20-37;31-30-20-27(15-18-33-30)29-6-2-1-5-26(29)16-19-35-22-25-9-7-23(8-10-25)11-13-28(34)14-12-24-4-3-17-32-21-24;1-2-4-6-5-3-1;8*1-2;/h1-10,15,17-18,24-25H,11-14,16,19-23,26H2;1-10,15,17-18,20-21H,11-14,16,19,22H2;1-5H2;8*1-2H3;1H4
InChIKeyRATXROZGGKGZNV-UHFFFAOYSA-N
XLogP22.08
TPSA125.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.00
LogP ≤ 522.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane?
The IUPAC name of ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane (CID 160572946) is ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane.
What is the SMILES notation for ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane?
The canonical SMILES for ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane is C.C1CCOCC1.CC.CC.CC.CC.CC.CC.CC.CC.O=C(CCc1ccc(COCCc2ccccc2-c2ccnc(F)c2)cc1)CCc1cccnc1.O=C(CCc1ccc(COCCc2ccccc2-c2ccnc(N3CCOCC3)c2)cc1)CCc1cccnc1.
What is the InChIKey of ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane?
The InChIKey is RATXROZGGKGZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3.C30H29FN2O2.C5H10O.8C2H6.CH4/c38-32(14-12-28-4-3-17-35-25-28)13-11-27-7-9-29(10-8-27)26-40-21-16-30-5-1-2-6-33(30)31-15-18-36-34(24-31)37-19-22-39-23-20-37;31-30-20-27(15-18-33-30)29-6-2-1-5-26(29)16-19-35-22-25-9-7-23(8-10-25)11-13-28(34)14-12-24-4-3-17-32-21-24;1-2-4-6-5-3-1;8*1-2;/h1-10,15,17-18,24-25H,11-14,16,19-23,26H2;1-10,15,17-18,20-21H,11-14,16,19,22H2;1-5H2;8*1-2H3;1H4.
What are the key properties of ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane?
ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane has a molecular weight of 1347.00 g/mol, XLogP of 22.08, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[2-[2-(2-fluoro-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;methane;1-[4-[2-[2-(2-morpholin-4-yl-4-pyridinyl)phenyl]ethoxymethyl]phenyl]-5-pyridin-3-ylpentan-3-one;oxane is sourced from PubChem (CID 160572946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).