methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate

C20H20BrNO3 — CID 19168703

IUPACmethyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C20H20BrNO3/c1-13(2)15-7-4-14(5-8-15)6-11-19(23)22-18-10-9-16(21)12-17(18)20(24)25-3/h4-13H,1-3H3,(H,22,23)/b11-6+
InChIKeyVFDMGVUVIXKYNF-IZZDOVSWSA-N
MW402.29 g/mol
LogP5.01
Rot. Bonds5

About methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate

methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19168703) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19168703
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Namemethyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C20H20BrNO3/c1-13(2)15-7-4-14(5-8-15)6-11-19(23)22-18-10-9-16(21)12-17(18)20(24)25-3/h4-13H,1-3H3,(H,22,23)/b11-6+
InChIKeyVFDMGVUVIXKYNF-IZZDOVSWSA-N
XLogP5.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.29
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 5-bromo-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 19168705
methyl 5-bromo-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19168701
methyl 5-bromo-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 5090353
dimethyl 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzene-1,4-dicarboxylate
CID 3391251
methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate
CID 66680219
methyl 5-bromo-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19168722
methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 8001465
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
N-(4-chloro-2,5-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1069724
N-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 76890359
(E)-3-(4-aminophenyl)-N-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 115343777
(E)-N-(2-bromo-4-butylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 53267822

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate (CID 19168703) is methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is VFDMGVUVIXKYNF-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-13(2)15-7-4-14(5-8-15)6-11-19(23)22-18-10-9-16(21)12-17(18)20(24)25-3/h4-13H,1-3H3,(H,22,23)/b11-6+.
What are the key properties of methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate?
methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 402.29 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19168703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).