methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate

C20H16F3NO4 — CID 17388997

IUPACmethyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1ccc(OCc2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H16F3NO4/c1-26-18-10-13(8-15(11-24)19(25)27-2)6-7-17(18)28-12-14-4-3-5-16(9-14)20(21,22)23/h3-10H,12H2,1-2H3/b15-8-
InChIKeyMWYOLBDHJVBQGQ-NVNXTCNLSA-N
MW391.35 g/mol
LogP4.37
Rot. Bonds6

About methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate

methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate (PubChem CID 17388997) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
PubChem CID17388997
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Namemethyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1ccc(OCc2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H16F3NO4/c1-26-18-10-13(8-15(11-24)19(25)27-2)6-7-17(18)28-12-14-4-3-5-16(9-14)20(21,22)23/h3-10H,12H2,1-2H3/b15-8-
InChIKeyMWYOLBDHJVBQGQ-NVNXTCNLSA-N
XLogP4.37
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate
CID 43012175
(E)-2-benzoyl-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
CID 6174511
methyl (E)-2-cyano-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 776338
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enethioamide
CID 3250792
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
(E)-2-cyano-3-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 29037178
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 6144697
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate (CID 17388997) is methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate is COC(=O)/C(C#N)=C\c1ccc(OCc2cccc(C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate?
The InChIKey is MWYOLBDHJVBQGQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-26-18-10-13(8-15(11-24)19(25)27-2)6-7-17(18)28-12-14-4-3-5-16(9-14)20(21,22)23/h3-10H,12H2,1-2H3/b15-8-.
What are the key properties of methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate?
methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate has a molecular weight of 391.35 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 17388997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).