methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate

C14H14F3NO4 — CID 139822873

IUPACmethyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)C(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C14H14F3NO4/c1-18(2)6-8(14(20)22-4)12(19)7-5-9(15)11(17)13(21-3)10(7)16/h5-6H,1-4H3
InChIKeyMBKYSLKBCPVOCJ-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.91
Rot. Bonds5

About methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate

methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate (PubChem CID 139822873) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate
PubChem CID139822873
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Namemethyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)C(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C14H14F3NO4/c1-18(2)6-8(14(20)22-4)12(19)7-5-9(15)11(17)13(21-3)10(7)16/h5-6H,1-4H3
InChIKeyMBKYSLKBCPVOCJ-UHFFFAOYSA-N
XLogP1.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate?
The IUPAC name of methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate (CID 139822873) is methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate?
The canonical SMILES for methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate is COC(=O)C(=CN(C)C)C(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate?
The InChIKey is MBKYSLKBCPVOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-18(2)6-8(14(20)22-4)12(19)7-5-9(15)11(17)13(21-3)10(7)16/h5-6H,1-4H3.
What are the key properties of methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate?
methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate has a molecular weight of 317.26 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-2-(2,4,5-trifluoro-3-methoxybenzoyl)prop-2-enoate is sourced from PubChem (CID 139822873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).