[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C19H14BrNO4 — CID 2645902

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C#N)C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H14BrNO4/c1-24-17-8-2-13(3-9-17)10-15(11-21)19(23)25-12-18(22)14-4-6-16(20)7-5-14/h2-10H,12H2,1H3/b15-10-
InChIKeyHAENJEYYBMQZGX-GDNBJRDFSA-N
MW400.23 g/mol
LogP3.79
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 2645902) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID2645902
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C#N)C(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H14BrNO4/c1-24-17-8-2-13(3-9-17)10-15(11-21)19(23)25-12-18(22)14-4-6-16(20)7-5-14/h2-10H,12H2,1H3/b15-10-
InChIKeyHAENJEYYBMQZGX-GDNBJRDFSA-N
XLogP3.79
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884482
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018793
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291
[2-(9H-fluoren-3-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 18284156
[2-(3-bromophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884498
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
(2-oxo-2-piperidin-1-ylethyl) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516717
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 27877035
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
2-(3-bromophenoxy)ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506324
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 2645902) is [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(/C#N)C(=O)OCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is HAENJEYYBMQZGX-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-24-17-8-2-13(3-9-17)10-15(11-21)19(23)25-12-18(22)14-4-6-16(20)7-5-14/h2-10H,12H2,1H3/b15-10-.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 400.23 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2645902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).