ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate

C20H19BrFNO4 — CID 118498626

IUPACethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)c1ccc(OC)cc1)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C20H19BrFNO4/c1-4-27-20(25)17(19(24)16-11-13(21)5-10-18(16)22)12-23(2)14-6-8-15(26-3)9-7-14/h5-12H,4H2,1-3H3
InChIKeyHEECXZCMQHCNKJ-UHFFFAOYSA-N
MW436.28 g/mol
LogP4.36
Rot. Bonds7

About ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate

ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate (PubChem CID 118498626) has the molecular formula C20H19BrFNO4 and a molecular weight of 436.28 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate
PubChem CID118498626
Molecular FormulaC20H19BrFNO4
Molecular Weight436.28 g/mol
Exact Mass435.05
IUPAC Nameethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)c1ccc(OC)cc1)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C20H19BrFNO4/c1-4-27-20(25)17(19(24)16-11-13(21)5-10-18(16)22)12-23(2)14-6-8-15(26-3)9-7-14/h5-12H,4H2,1-3H3
InChIKeyHEECXZCMQHCNKJ-UHFFFAOYSA-N
XLogP4.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate
CID 143834753
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
[2-(4-methoxyphenyl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803581
ethyl (Z)-4-(dimethylamino)-3-(4-methoxybenzoyl)-2-oxobut-3-enoate
CID 102597026
ethyl (E)-3-[methyl(1,2,5-thiadiazol-3-yl)amino]-2-(2,4,5-trifluorobenzoyl)prop-2-enoate
CID 67784693
5-bromo-2-hydroxy-N-(4-methoxyphenyl)-N-methylbenzamide
CID 107729726
diethyl 2-[(2-bromo-5-methoxyphenyl)methylidene]propanedioate
CID 59837570
ethyl 5-(4-bromophenoxy)-2-fluorobenzoate
CID 164893643
[2-(diethylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 55338812
ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
CID 86651223

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate?
The IUPAC name of ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate (CID 118498626) is ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate.
What is the SMILES notation for ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate?
The canonical SMILES for ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate is CCOC(=O)C(=CN(C)c1ccc(OC)cc1)C(=O)c1cc(Br)ccc1F.
What is the InChIKey of ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate?
The InChIKey is HEECXZCMQHCNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO4/c1-4-27-20(25)17(19(24)16-11-13(21)5-10-18(16)22)12-23(2)14-6-8-15(26-3)9-7-14/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate?
ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate has a molecular weight of 436.28 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-fluorobenzoyl)-3-(4-methoxy-N-methylanilino)prop-2-enoate is sourced from PubChem (CID 118498626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).