tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate

C23H22ClNO3 — CID 168873500

IUPACtert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate
SMILESCC(C(=O)OC(C)(C)C)=C(c1cccc(Cl)c1)n1c(=O)ccc2ccccc21
InChIInChI=1S/C23H22ClNO3/c1-15(22(27)28-23(2,3)4)21(17-9-7-10-18(24)14-17)25-19-11-6-5-8-16(19)12-13-20(25)26/h5-14H,1-4H3
InChIKeyMVSLTKXIWJZEPP-UHFFFAOYSA-N
MW395.89 g/mol
LogP5.28
Rot. Bonds3

About tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate

tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate (PubChem CID 168873500) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate
PubChem CID168873500
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Nametert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate
SMILESCC(C(=O)OC(C)(C)C)=C(c1cccc(Cl)c1)n1c(=O)ccc2ccccc21
InChIInChI=1S/C23H22ClNO3/c1-15(22(27)28-23(2,3)4)21(17-9-7-10-18(24)14-17)25-19-11-6-5-8-16(19)12-13-20(25)26/h5-14H,1-4H3
InChIKeyMVSLTKXIWJZEPP-UHFFFAOYSA-N
XLogP5.28
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.28
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-(6-bromo-2-oxoquinolin-1-yl)-2-methyl-3-phenylprop-2-enoate
CID 168873498
tert-butyl 4-(3-chlorophenyl)-2,4-dioxobutanoate
CID 118069401
1-(2-oxoquinoline-1-carbonyl)quinolin-2-one
CID 57282891
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate
CID 123574369
tert-butyl 2-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoate
CID 164510981
benzoic acid;3-chlorobenzoic acid
CID 162034638
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl 2-phenylprop-2-enoate;carbamic acid
CID 174820480
3-amino-1-(3-chlorophenyl)-2,2,3-trimethylbutan-1-one
CID 116573703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate (CID 168873500) is tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate is CC(C(=O)OC(C)(C)C)=C(c1cccc(Cl)c1)n1c(=O)ccc2ccccc21.
What is the InChIKey of tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate?
The InChIKey is MVSLTKXIWJZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-15(22(27)28-23(2,3)4)21(17-9-7-10-18(24)14-17)25-19-11-6-5-8-16(19)12-13-20(25)26/h5-14H,1-4H3.
What are the key properties of tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate?
tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate has a molecular weight of 395.89 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-chlorophenyl)-2-methyl-3-(2-oxoquinolin-1-yl)prop-2-enoate is sourced from PubChem (CID 168873500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).