[3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate

C18H18F3NO5 — CID 146374444

IUPAC[3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(OC(=O)C=C)cc(C(=O)N(CCC)CC(F)(F)F)c1
InChIInChI=1S/C18H18F3NO5/c1-4-7-22(11-18(19,20)21)17(25)12-8-13(26-15(23)5-2)10-14(9-12)27-16(24)6-3/h5-6,8-10H,2-4,7,11H2,1H3
InChIKeyCVWRZVOQYBWTMG-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.28
Rot. Bonds8

About [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate

[3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate (PubChem CID 146374444) has the molecular formula C18H18F3NO5 and a molecular weight of 385.34 g/mol. Its IUPAC name is [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate
PubChem CID146374444
Molecular FormulaC18H18F3NO5
Molecular Weight385.34 g/mol
Exact Mass385.11
IUPAC Name[3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cc(OC(=O)C=C)cc(C(=O)N(CCC)CC(F)(F)F)c1
InChIInChI=1S/C18H18F3NO5/c1-4-7-22(11-18(19,20)21)17(25)12-8-13(26-15(23)5-2)10-14(9-12)27-16(24)6-3/h5-6,8-10H,2-4,7,11H2,1H3
InChIKeyCVWRZVOQYBWTMG-UHFFFAOYSA-N
XLogP3.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.28
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

[10-(2,2-Dimethylpropanoyloxy)-11-methyl-6-oxo-1,2,3,4-tetrahydrobenzo[b]quinolizin-8-yl] 2,2-dimethylpropanoate
CID 19868648
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-[3-(3-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774667
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-[3-(2-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66774701
(3,5-Dimethoxy-phenyl)-[4-(3-fluoro-benzyl)-piperazin-1-yl]-methanone
CID 644622
(3,5-Dimethoxyphenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 1148190
3,5-dimethoxy-N-(2-phenoxyethyl)benzamide
CID 2173139
Ethyl 2-[(3,5-dimethoxyphenyl)formamido]acetate
CID 3118688
(4-Methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 24981811
Acetic acid 3-acetoxy-5-{(S)-2-methyl-1-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propylcarbamoyl}-phenyl ester
CID 44298886
2-[4-[[(3,5-Dimethoxy-4-methylbenzoyl)-[3-(4-fluorophenyl)propyl]amino]methyl]phenyl]acetic acid
CID 66775139
Methyl 2-[(3,5-dimethoxyphenyl)formamido]acetate
CID 669355
1-[4-(3,5-Dimethoxy-benzoyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 1148067

Frequently Asked Questions

What is the IUPAC name of [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate?
The IUPAC name of [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate (CID 146374444) is [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate.
What is the SMILES notation for [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate?
The canonical SMILES for [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate is C=CC(=O)Oc1cc(OC(=O)C=C)cc(C(=O)N(CCC)CC(F)(F)F)c1.
What is the InChIKey of [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate?
The InChIKey is CVWRZVOQYBWTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5/c1-4-7-22(11-18(19,20)21)17(25)12-8-13(26-15(23)5-2)10-14(9-12)27-16(24)6-3/h5-6,8-10H,2-4,7,11H2,1H3.
What are the key properties of [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate?
[3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate has a molecular weight of 385.34 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-prop-2-enoyloxy-5-[propyl(2,2,2-trifluoroethyl)carbamoyl]phenyl] prop-2-enoate is sourced from PubChem (CID 146374444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).