1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane

C18H22BrFO5 — CID 145303846

IUPAC1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane
SMILESC=CCC(C(=O)OCC)C(=O)OCC(=O)c1ccc(F)cc1Br.CC
InChIInChI=1S/C16H16BrFO5.C2H6/c1-3-5-12(15(20)22-4-2)16(21)23-9-14(19)11-7-6-10(18)8-13(11)17;1-2/h3,6-8,12H,1,4-5,9H2,2H3;1-2H3
InChIKeyXIRHSKKJDGNFPP-UHFFFAOYSA-N
MW417.27 g/mol
LogP4.10
Rot. Bonds8

About 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane

1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane (PubChem CID 145303846) has the molecular formula C18H22BrFO5 and a molecular weight of 417.27 g/mol. Its IUPAC name is 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane.

Molecular Properties

Compound Name1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane
PubChem CID145303846
Molecular FormulaC18H22BrFO5
Molecular Weight417.27 g/mol
Exact Mass416.06
IUPAC Name1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane
SMILESC=CCC(C(=O)OCC)C(=O)OCC(=O)c1ccc(F)cc1Br.CC
InChIInChI=1S/C16H16BrFO5.C2H6/c1-3-5-12(15(20)22-4-2)16(21)23-9-14(19)11-7-6-10(18)8-13(11)17;1-2/h3,6-8,12H,1,4-5,9H2,2H3;1-2H3
InChIKeyXIRHSKKJDGNFPP-UHFFFAOYSA-N
XLogP4.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
ethyl 2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61498783
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837451
ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 125467960
ethyl 2-[2-(trifluoromethyl)benzoyl]pent-4-enoate
CID 13459159
1-O-ethyl 3-O-methyl 2-[2-(2,4-difluorophenyl)prop-2-enyl]propanedioate
CID 121307550
methyl (2S,3S)-2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 122158474
2-ethoxyethyl 2-bromo-4-fluorobenzoate
CID 78832548
ethyl 2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 78942093
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
CID 18092138
2-amino-1-(2-bromo-4-fluorophenyl)propan-1-one
CID 84705510
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane?
The IUPAC name of 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane (CID 145303846) is 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane.
What is the SMILES notation for 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane?
The canonical SMILES for 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane is C=CCC(C(=O)OCC)C(=O)OCC(=O)c1ccc(F)cc1Br.CC.
What is the InChIKey of 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane?
The InChIKey is XIRHSKKJDGNFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO5.C2H6/c1-3-5-12(15(20)22-4-2)16(21)23-9-14(19)11-7-6-10(18)8-13(11)17;1-2/h3,6-8,12H,1,4-5,9H2,2H3;1-2H3.
What are the key properties of 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane?
1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane has a molecular weight of 417.27 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(2-bromo-4-fluorophenyl)-2-oxoethyl] 3-O-ethyl 2-prop-2-enylpropanedioate;ethane is sourced from PubChem (CID 145303846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).