1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione

C15H13Cl3O3 — CID 54090777

IUPAC1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione
SMILESCCOC=C(C(=O)c1ccc(Cl)c(Cl)c1Cl)C(=O)C1CC1
InChIInChI=1S/C15H13Cl3O3/c1-2-21-7-10(14(19)8-3-4-8)15(20)9-5-6-11(16)13(18)12(9)17/h5-8H,2-4H2,1H3
InChIKeyMTRPXRHODVWQSF-UHFFFAOYSA-N
MW347.63 g/mol
LogP4.73
Rot. Bonds6

About 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione

1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione (PubChem CID 54090777) has the molecular formula C15H13Cl3O3 and a molecular weight of 347.63 g/mol. Its IUPAC name is 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione
PubChem CID54090777
Molecular FormulaC15H13Cl3O3
Molecular Weight347.63 g/mol
Exact Mass345.99
IUPAC Name1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione
SMILESCCOC=C(C(=O)c1ccc(Cl)c(Cl)c1Cl)C(=O)C1CC1
InChIInChI=1S/C15H13Cl3O3/c1-2-21-7-10(14(19)8-3-4-8)15(20)9-5-6-11(16)13(18)12(9)17/h5-8H,2-4H2,1H3
InChIKeyMTRPXRHODVWQSF-UHFFFAOYSA-N
XLogP4.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione
CID 22875071
(2Z)-1-cyclopropyl-3-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-(ethoxymethylidene)propane-1,3-dione
CID 12993709
1-(4-chloro-3-methoxy-2-methyl-1-benzothiophen-7-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione
CID 57278426
1-cyclopropyl-2-(ethoxymethylidene)-3-[2-nitro-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 54241457
(E)-2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoic acid
CID 70362979
ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate
CID 67271823
(2E)-1-cyclopropyl-2-(ethoxymethylidene)-3-[2-methyl-6-(1,2,4-triazol-1-yl)-3-pyridinyl]propane-1,3-dione
CID 67174218
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
1-cyclopropyl-2-(ethoxymethylidene)-3-(6-oxo-1,2-diphenylpyrimidin-5-yl)propane-1,3-dione
CID 66693303
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
(2E)-1-cyclopentyl-2-(ethoxymethylidene)butan-1-one
CID 165483859

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione (CID 54090777) is 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione is CCOC=C(C(=O)c1ccc(Cl)c(Cl)c1Cl)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione?
The InChIKey is MTRPXRHODVWQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3O3/c1-2-21-7-10(14(19)8-3-4-8)15(20)9-5-6-11(16)13(18)12(9)17/h5-8H,2-4H2,1H3.
What are the key properties of 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione?
1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione has a molecular weight of 347.63 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(ethoxymethylidene)-3-(2,3,4-trichlorophenyl)propane-1,3-dione is sourced from PubChem (CID 54090777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).