tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate

C23H22BrNO3 — CID 168873498

IUPACtert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate
SMILESCC(C(=O)OC(C)(C)C)=C(c1ccccc1)n1c(=O)ccc2cc(Br)ccc21
InChIInChI=1S/C23H22BrNO3/c1-15(22(27)28-23(2,3)4)21(16-8-6-5-7-9-16)25-19-12-11-18(24)14-17(19)10-13-20(25)26/h5-14H,1-4H3
InChIKeyPBQAJTFSFHGZKL-UHFFFAOYSA-N
MW440.34 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate

tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate (PubChem CID 168873498) has the molecular formula C23H22BrNO3 and a molecular weight of 440.34 g/mol. Its IUPAC name is tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate
PubChem CID168873498
Molecular FormulaC23H22BrNO3
Molecular Weight440.34 g/mol
Exact Mass439.08
IUPAC Nametert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate
SMILESCC(C(=O)OC(C)(C)C)=C(c1ccccc1)n1c(=O)ccc2cc(Br)ccc21
InChIInChI=1S/C23H22BrNO3/c1-15(22(27)28-23(2,3)4)21(16-8-6-5-7-9-16)25-19-12-11-18(24)14-17(19)10-13-20(25)26/h5-14H,1-4H3
InChIKeyPBQAJTFSFHGZKL-UHFFFAOYSA-N
XLogP5.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate
CID 168873500
(5-bromo-2-methylindol-1-yl)-phenylmethanone
CID 67901223
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
3-(6-bromonaphthalen-2-yl)oxybenzoic acid
CID 63941501
tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
CID 177456724
2-(6-bromo-2-oxoquinolin-1-yl)acetamide
CID 46830041
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
6-bromo-2-tert-butylindole-1-carboxylic acid
CID 53406128
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate?
The IUPAC name of tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate (CID 168873498) is tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate.
What is the SMILES notation for tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate?
The canonical SMILES for tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate is CC(C(=O)OC(C)(C)C)=C(c1ccccc1)n1c(=O)ccc2cc(Br)ccc21.
What is the InChIKey of tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate?
The InChIKey is PBQAJTFSFHGZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO3/c1-15(22(27)28-23(2,3)4)21(16-8-6-5-7-9-16)25-19-12-11-18(24)14-17(19)10-13-20(25)26/h5-14H,1-4H3.
What are the key properties of tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate?
tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate has a molecular weight of 440.34 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate is sourced from PubChem (CID 168873498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).