3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H14ClF3N2O3 — CID 19009616

IUPAC3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=CCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)CC)c2)c1=O
InChIInChI=1S/C17H14ClF3N2O3/c1-3-7-22-14(17(19,20)21)9-15(25)23(16(22)26)10-5-6-12(18)11(8-10)13(24)4-2/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyQWTAOCZUOGQWMB-UHFFFAOYSA-N
MW386.76 g/mol
LogP3.45
Rot. Bonds5

About 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 19009616) has the molecular formula C17H14ClF3N2O3 and a molecular weight of 386.76 g/mol. Its IUPAC name is 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID19009616
Molecular FormulaC17H14ClF3N2O3
Molecular Weight386.76 g/mol
Exact Mass386.06
IUPAC Name3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=CCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)CC)c2)c1=O
InChIInChI=1S/C17H14ClF3N2O3/c1-3-7-22-14(17(19,20)21)9-15(25)23(16(22)26)10-5-6-12(18)11(8-10)13(24)4-2/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyQWTAOCZUOGQWMB-UHFFFAOYSA-N
XLogP3.45
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-propanoylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009633
3-(3-acetyl-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19009637
3-methylbut-2-en-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 151717131
2-ethylsulfanylethyl 3-bromo-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoate
CID 173283213
3-[4-chloro-3-(2-chloro-3-oxobut-1-enyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54248393
1-amino-3-[4-chloro-3-[(E)-ethoxyiminomethyl]phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21462902
(Z)-2-bromo-3-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]prop-2-enoyl chloride
CID 59957612
3-(3-but-2-en-2-yloxy-4-chlorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 57297712
3-[4-chloro-3-(methyliminomethyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20657608
[1-chloro-2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]ethyl]phosphonic acid
CID 70222006
3-(4-methoxy-3-prop-2-enoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56690602
1-amino-3-[4-chloro-3-(2-methoxyethyl)phenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54104653

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 19009616) is 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=CCn1c(C(F)(F)F)cc(=O)n(-c2ccc(Cl)c(C(=O)CC)c2)c1=O.
What is the InChIKey of 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QWTAOCZUOGQWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3/c1-3-7-22-14(17(19,20)21)9-15(25)23(16(22)26)10-5-6-12(18)11(8-10)13(24)4-2/h3,5-6,8-9H,1,4,7H2,2H3.
What are the key properties of 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 386.76 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-propanoylphenyl)-1-prop-2-enyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 19009616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).