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1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane

C39H49FN2O2 — CID 156718349

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane
SMILESC=C(NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2(C)C)c1ccc(OCC)c(C)c1.CCC.CCc1ccccc1
InChIInChI=1S/C28H31FN2O2.C8H10.C3H8/c1-6-32-25-12-9-21(15-18(25)2)19(3)30-14-13-23-16-24-27(33-17-28(24,4)5)26(31-23)20-7-10-22(29)11-8-20;1-2-8-6-4-3-5-7-8;1-3-2/h7-12,15-16,30H,3,6,13-14,17H2,1-2,4-5H3;3-7H,2H2,1H3;3H2,1-2H3
InChIKeyVLJKSTAZNBDTHT-UHFFFAOYSA-N
MW596.83 g/mol
LogP9.73
Rot. Bonds9

About 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane

1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane (PubChem CID 156718349) has the molecular formula C39H49FN2O2 and a molecular weight of 596.83 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane
PubChem CID156718349
Molecular FormulaC39H49FN2O2
Molecular Weight596.83 g/mol
Exact Mass596.38
IUPAC Name1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane
SMILESC=C(NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2(C)C)c1ccc(OCC)c(C)c1.CCC.CCc1ccccc1
InChIInChI=1S/C28H31FN2O2.C8H10.C3H8/c1-6-32-25-12-9-21(15-18(25)2)19(3)30-14-13-23-16-24-27(33-17-28(24,4)5)26(31-23)20-7-10-22(29)11-8-20;1-2-8-6-4-3-5-7-8;1-3-2/h7-12,15-16,30H,3,6,13-14,17H2,1-2,4-5H3;3-7H,2H2,1H3;3H2,1-2H3
InChIKeyVLJKSTAZNBDTHT-UHFFFAOYSA-N
XLogP9.73
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.83
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane (CID 156718349) is 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane is C=C(NCCc1cc2c(c(-c3ccc(F)cc3)n1)OCC2(C)C)c1ccc(OCC)c(C)c1.CCC.CCc1ccccc1.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane?
The InChIKey is VLJKSTAZNBDTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2.C8H10.C3H8/c1-6-32-25-12-9-21(15-18(25)2)19(3)30-14-13-23-16-24-27(33-17-28(24,4)5)26(31-23)20-7-10-22(29)11-8-20;1-2-8-6-4-3-5-7-8;1-3-2/h7-12,15-16,30H,3,6,13-14,17H2,1-2,4-5H3;3-7H,2H2,1H3;3H2,1-2H3.
What are the key properties of 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane?
1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane has a molecular weight of 596.83 g/mol, XLogP of 9.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)-N-[2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]ethyl]ethenamine;ethylbenzene;propane is sourced from PubChem (CID 156718349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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