ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate

C16H17F3O4 — CID 15075820

IUPACethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1c(C)c(F)c(F)c(C)c1F
InChIInChI=1S/C16H17F3O4/c1-5-22-7-10(16(21)23-6-2)15(20)11-8(3)13(18)14(19)9(4)12(11)17/h7H,5-6H2,1-4H3/b10-7-
InChIKeyKOXMGBSVFICWKS-YFHOEESVSA-N
MW330.30 g/mol
LogP3.39
Rot. Bonds6

About ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate

ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate (PubChem CID 15075820) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate
PubChem CID15075820
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Nameethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1c(C)c(F)c(F)c(C)c1F
InChIInChI=1S/C16H17F3O4/c1-5-22-7-10(16(21)23-6-2)15(20)11-8(3)13(18)14(19)9(4)12(11)17/h7H,5-6H2,1-4H3/b10-7-
InChIKeyKOXMGBSVFICWKS-YFHOEESVSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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_1', '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

ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate
CID 19374401
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3-methylbenzoyl)prop-2-enoate
CID 14052573
ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate
CID 54075314
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
(Z)-2-(2,6-dichloro-5-fluoro-4-methylpyridine-3-carbonyl)-3-ethoxyprop-2-enoic acid
CID 87890530
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate
CID 70458532
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate (CID 15075820) is ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate is CCO/C=C(\C(=O)OCC)C(=O)c1c(C)c(F)c(F)c(C)c1F.
What is the InChIKey of ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate?
The InChIKey is KOXMGBSVFICWKS-YFHOEESVSA-N. The full InChI is InChI=1S/C16H17F3O4/c1-5-22-7-10(16(21)23-6-2)15(20)11-8(3)13(18)14(19)9(4)12(11)17/h7H,5-6H2,1-4H3/b10-7-.
What are the key properties of ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate?
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate has a molecular weight of 330.30 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate is sourced from PubChem (CID 15075820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).