ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate

C18H21F3O4 — CID 122402047

IUPACethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate
SMILESCCCC/C(C(=O)c1ccc(OC)cc1)=C(\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C18H21F3O4/c1-4-6-7-14(15(18(19,20)21)17(23)25-5-2)16(22)12-8-10-13(24-3)11-9-12/h8-11H,4-7H2,1-3H3/b15-14-
InChIKeyGWQZMSANIHYJAT-PFONDFGASA-N
MW358.36 g/mol
LogP4.49
Rot. Bonds8

About ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate

ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate (PubChem CID 122402047) has the molecular formula C18H21F3O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate
PubChem CID122402047
Molecular FormulaC18H21F3O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Nameethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate
SMILESCCCC/C(C(=O)c1ccc(OC)cc1)=C(\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C18H21F3O4/c1-4-6-7-14(15(18(19,20)21)17(23)25-5-2)16(22)12-8-10-13(24-3)11-9-12/h8-11H,4-7H2,1-3H3/b15-14-
InChIKeyGWQZMSANIHYJAT-PFONDFGASA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)hexane-1,2-dione
CID 122382011
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
methyl (2E)-2-[1-(4-methoxyphenyl)ethylidene]hexanoate
CID 10730196
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
(2E)-2-(diethoxyphosphorylmethylidene)-1-(4-methoxyphenyl)hexan-1-one
CID 10937121
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
butyl (E)-2,3-difluoro-3-(4-methoxyphenyl)prop-2-enoate
CID 100959749
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
ethyl acetate;4-methoxybenzoic acid
CID 158342660

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate (CID 122402047) is ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate is CCCC/C(C(=O)c1ccc(OC)cc1)=C(\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate?
The InChIKey is GWQZMSANIHYJAT-PFONDFGASA-N. The full InChI is InChI=1S/C18H21F3O4/c1-4-6-7-14(15(18(19,20)21)17(23)25-5-2)16(22)12-8-10-13(24-3)11-9-12/h8-11H,4-7H2,1-3H3/b15-14-.
What are the key properties of ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate?
ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate has a molecular weight of 358.36 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate is sourced from PubChem (CID 122402047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).