ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate

C19H24F3NO4 — CID 90849028

IUPACethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate
SMILESCCOC(=O)C(CC(C)CCCOC)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3NO4/c1-4-26-18(24)17(10-13(2)6-5-9-25-3)27-15-8-7-14(12-23)16(11-15)19(20,21)22/h7-8,11,13,17H,4-6,9-10H2,1-3H3
InChIKeyBHBHHHZKAJZNHM-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.34
Rot. Bonds10

About ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate

ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate (PubChem CID 90849028) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate
PubChem CID90849028
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Nameethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate
SMILESCCOC(=O)C(CC(C)CCCOC)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3NO4/c1-4-26-18(24)17(10-13(2)6-5-9-25-3)27-15-8-7-14(12-23)16(11-15)19(20,21)22/h7-8,11,13,17H,4-6,9-10H2,1-3H3
InChIKeyBHBHHHZKAJZNHM-UHFFFAOYSA-N
XLogP4.34
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
2-[4-cyano-3-(trifluoromethyl)phenoxy]-N-[(2-methoxyphenyl)methyl]-4-methylhexanamide
CID 68928715
4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile
CID 143126220
4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 11681847
ethyl (2S)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoate
CID 168869982
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile
CID 90949781
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
4-(3-methoxypropylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 63857734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate?
The IUPAC name of ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate (CID 90849028) is ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate.
What is the SMILES notation for ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate?
The canonical SMILES for ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate is CCOC(=O)C(CC(C)CCCOC)Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate?
The InChIKey is BHBHHHZKAJZNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-4-26-18(24)17(10-13(2)6-5-9-25-3)27-15-8-7-14(12-23)16(11-15)19(20,21)22/h7-8,11,13,17H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate?
ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate has a molecular weight of 387.40 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-3-(trifluoromethyl)phenoxy]-7-methoxy-4-methylheptanoate is sourced from PubChem (CID 90849028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).