propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate

C21H22BrNO4 — CID 4670239

IUPACpropan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCOc1ccc(Br)cc1C=CC(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C21H22BrNO4/c1-4-26-19-11-8-17(22)13-16(19)7-12-20(24)23-18-9-5-15(6-10-18)21(25)27-14(2)3/h5-14H,4H2,1-3H3,(H,23,24)
InChIKeyKRZKYZRBXFTRDQ-UHFFFAOYSA-N
MW432.31 g/mol
LogP5.06
Rot. Bonds7

About propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate

propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate (PubChem CID 4670239) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate
PubChem CID4670239
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Namepropan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate
SMILESCCOc1ccc(Br)cc1C=CC(=O)Nc1ccc(C(=O)OC(C)C)cc1
InChIInChI=1S/C21H22BrNO4/c1-4-26-19-11-8-17(22)13-16(19)7-12-20(24)23-18-9-5-15(6-10-18)21(25)27-14(2)3/h5-14H,4H2,1-3H3,(H,23,24)
InChIKeyKRZKYZRBXFTRDQ-UHFFFAOYSA-N
XLogP5.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 102534622
(E)-N-(4-bromo-2-chlorophenyl)-3-(5-bromo-2-ethoxyphenyl)prop-2-enamide
CID 53267913
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
(E)-3-(5-bromo-2-ethoxyphenyl)-N-tert-butylprop-2-enamide
CID 734157
3-(5-bromo-2-ethoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 1182153
3-(5-bromo-2-ethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4099886
3-(5-bromo-2-ethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4096467
propan-2-yl 4-[3-(2-chlorophenyl)prop-2-enoylamino]benzoate
CID 5098902
propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4623630
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 7935033
(E)-3-(5-bromo-2-ethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19185287
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate (CID 4670239) is propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate is CCOc1ccc(Br)cc1C=CC(=O)Nc1ccc(C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate?
The InChIKey is KRZKYZRBXFTRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-4-26-19-11-8-17(22)13-16(19)7-12-20(24)23-18-9-5-15(6-10-18)21(25)27-14(2)3/h5-14H,4H2,1-3H3,(H,23,24).
What are the key properties of propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate?
propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate has a molecular weight of 432.31 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4670239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).