4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine

C30H32F3NO — CID 143033966

IUPAC4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3C)CCC2)n1.CCc1ccc(O)cc1C
InChIInChI=1S/C21H20F3N.C9H12O/c1-13(2)19-8-5-9-20(25-19)17-7-4-6-16(17)18-12-15(21(22,23)24)11-10-14(18)3;1-3-8-4-5-9(10)6-7(8)2/h5,8-12H,1,4,6-7H2,2-3H3;4-6,10H,3H2,1-2H3
InChIKeyBRAKIFIROYBNGG-UHFFFAOYSA-N
MW479.59 g/mol
LogP8.80
Rot. Bonds4

About 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine

4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine (PubChem CID 143033966) has the molecular formula C30H32F3NO and a molecular weight of 479.59 g/mol. Its IUPAC name is 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine.

Molecular Properties

Compound Name4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine
PubChem CID143033966
Molecular FormulaC30H32F3NO
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine
SMILESC=C(C)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3C)CCC2)n1.CCc1ccc(O)cc1C
InChIInChI=1S/C21H20F3N.C9H12O/c1-13(2)19-8-5-9-20(25-19)17-7-4-6-16(17)18-12-15(21(22,23)24)11-10-14(18)3;1-3-8-4-5-9(10)6-7(8)2/h5,8-12H,1,4,6-7H2,2-3H3;4-6,10H,3H2,1-2H3
InChIKeyBRAKIFIROYBNGG-UHFFFAOYSA-N
XLogP8.80
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-4-fluoro-2-methylbenzene;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine
CID 143033980
methyl 6-[2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 135979827
ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 87629236
6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 11775463
6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
CID 11362994
methyl 6-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 143033926
methyl 6-[2-[2-[(2,3-difluorocyclohepta-1,6-dien-1-yl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 143033720
1,2-diethyl-3-[2-methyl-5-(trifluoromethyl)phenyl]benzene
CID 130243350
6-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylic acid
CID 68931165
1-[6-[2-[5-bromo-2-[2-(2,3,6-trifluorophenyl)ethyl]phenyl]cyclopenten-1-yl]-2-pyridinyl]ethenol;ethane
CID 143033890
ethane;6-[2-(5-fluoro-2-hydroxyphenyl)cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 143034040
sodium 6-[2-[2-[(2-chloro-4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylate
CID 87629367

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine?
The IUPAC name of 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine (CID 143033966) is 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine.
What is the SMILES notation for 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine?
The canonical SMILES for 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine is C=C(C)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3C)CCC2)n1.CCc1ccc(O)cc1C.
What is the InChIKey of 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine?
The InChIKey is BRAKIFIROYBNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N.C9H12O/c1-13(2)19-8-5-9-20(25-19)17-7-4-6-16(17)18-12-15(21(22,23)24)11-10-14(18)3;1-3-8-4-5-9(10)6-7(8)2/h5,8-12H,1,4,6-7H2,2-3H3;4-6,10H,3H2,1-2H3.
What are the key properties of 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine?
4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine has a molecular weight of 479.59 g/mol, XLogP of 8.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylphenol;2-[2-[2-methyl-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-6-prop-1-en-2-ylpyridine is sourced from PubChem (CID 143033966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).