ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate

C15H18FNO3 — CID 91327744

IUPACethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)c1cc(C)ccc1F
InChIInChI=1S/C15H18FNO3/c1-5-20-15(19)12(9-17(3)4)14(18)11-8-10(2)6-7-13(11)16/h6-9H,5H2,1-4H3
InChIKeyDKHOTBMBHLZSPN-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.33
Rot. Bonds5

About ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate

ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate (PubChem CID 91327744) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
PubChem CID91327744
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nameethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)c1cc(C)ccc1F
InChIInChI=1S/C15H18FNO3/c1-5-20-15(19)12(9-17(3)4)14(18)11-8-10(2)6-7-13(11)16/h6-9H,5H2,1-4H3
InChIKeyDKHOTBMBHLZSPN-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl (Z)-3-(dimethylamino)-2-[2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoyl]prop-2-enoate
CID 140525838
ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 14726626
ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate
CID 118498626
ethyl (E)-4-(dimethylamino)-3-(4-methylbenzoyl)-2-oxobut-3-enoate
CID 135077752
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
ethyl (E)-3-(dimethylamino)-2-[(4-fluorophenyl)carbamoyl]prop-2-enoate
CID 156757186
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 121357087
propyl 2-(3-acetyloxy-2,4,5-trifluorobenzoyl)-3-(dimethylamino)prop-2-enoate
CID 139822872
2-(2,4-difluoro-3-methylbenzoyl)-3-(dimethylamino)prop-2-enoic acid
CID 151662804
2-(dimethylamino)-1-(2-fluoro-5-methylphenyl)-2-methylbutan-1-one
CID 79052290

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate?
The IUPAC name of ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate (CID 91327744) is ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate is CCOC(=O)C(=CN(C)C)C(=O)c1cc(C)ccc1F.
What is the InChIKey of ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate?
The InChIKey is DKHOTBMBHLZSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-5-20-15(19)12(9-17(3)4)14(18)11-8-10(2)6-7-13(11)16/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate?
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate has a molecular weight of 279.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate is sourced from PubChem (CID 91327744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).