[2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C19H17F3O5 — CID 76855200

IUPAC[2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C19H17F3O5/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17(23)27-14-7-5-4-6-13(14)19(20,21)22/h4-11H,1-3H3
InChIKeyAGGVWZRYWQLGTO-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.35
Rot. Bonds6

About [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 76855200) has the molecular formula C19H17F3O5 and a molecular weight of 382.33 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID76855200
Molecular FormulaC19H17F3O5
Molecular Weight382.33 g/mol
Exact Mass382.10
IUPAC Name[2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C19H17F3O5/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17(23)27-14-7-5-4-6-13(14)19(20,21)22/h4-11H,1-3H3
InChIKeyAGGVWZRYWQLGTO-UHFFFAOYSA-N
XLogP4.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-cyanophenyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7934976
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 46834834
methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 55416672
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90599191
(E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135359940

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 76855200) is [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)Oc2ccccc2C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is AGGVWZRYWQLGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O5/c1-24-15-10-12(11-16(25-2)18(15)26-3)8-9-17(23)27-14-7-5-4-6-13(14)19(20,21)22/h4-11H,1-3H3.
What are the key properties of [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 382.33 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 76855200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).