1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran

C49H71F2N3O2 — CID 159157728

IUPAC1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran
SMILESC.C.COc1ccc(C(C)C)cn1.Cc1cc(C(C)C)nn1-c1cccc(C(C)(F)F)c1.Cc1cc2c(cc1Cc1ccc(C(C)C)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H32O.C15H18F2N2.C9H13NO.2CH4/c1-15(2)21-9-8-18(24-21)13-17-14-20-19(12-16(17)3)22(4,5)10-11-23(20,6)7;1-10(2)14-8-11(3)19(18-14)13-7-5-6-12(9-13)15(4,16)17;1-7(2)8-4-5-9(11-3)10-6-8;;/h8-9,12,14-15H,10-11,13H2,1-7H3;5-10H,1-4H3;4-7H,1-3H3;2*1H4
InChIKeyKKCGOVLWSVWNNM-UHFFFAOYSA-N
MW772.12 g/mol
LogP14.55
Rot. Bonds8

About 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran

1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran (PubChem CID 159157728) has the molecular formula C49H71F2N3O2 and a molecular weight of 772.12 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran
PubChem CID159157728
Molecular FormulaC49H71F2N3O2
Molecular Weight772.12 g/mol
Exact Mass771.55
IUPAC Name1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran
SMILESC.C.COc1ccc(C(C)C)cn1.Cc1cc(C(C)C)nn1-c1cccc(C(C)(F)F)c1.Cc1cc2c(cc1Cc1ccc(C(C)C)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H32O.C15H18F2N2.C9H13NO.2CH4/c1-15(2)21-9-8-18(24-21)13-17-14-20-19(12-16(17)3)22(4,5)10-11-23(20,6)7;1-10(2)14-8-11(3)19(18-14)13-7-5-6-12(9-13)15(4,16)17;1-7(2)8-4-5-9(11-3)10-6-8;;/h8-9,12,14-15H,10-11,13H2,1-7H3;5-10H,1-4H3;4-7H,1-3H3;2*1H4
InChIKeyKKCGOVLWSVWNNM-UHFFFAOYSA-N
XLogP14.55
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.12
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran?
The IUPAC name of 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran (CID 159157728) is 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran.
What is the SMILES notation for 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran?
The canonical SMILES for 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran is C.C.COc1ccc(C(C)C)cn1.Cc1cc(C(C)C)nn1-c1cccc(C(C)(F)F)c1.Cc1cc2c(cc1Cc1ccc(C(C)C)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran?
The InChIKey is KKCGOVLWSVWNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O.C15H18F2N2.C9H13NO.2CH4/c1-15(2)21-9-8-18(24-21)13-17-14-20-19(12-16(17)3)22(4,5)10-11-23(20,6)7;1-10(2)14-8-11(3)19(18-14)13-7-5-6-12(9-13)15(4,16)17;1-7(2)8-4-5-9(11-3)10-6-8;;/h8-9,12,14-15H,10-11,13H2,1-7H3;5-10H,1-4H3;4-7H,1-3H3;2*1H4.
What are the key properties of 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran?
1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran has a molecular weight of 772.12 g/mol, XLogP of 14.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole;methane;2-methoxy-5-propan-2-ylpyridine;2-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]-5-propan-2-ylfuran is sourced from PubChem (CID 159157728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).