tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate

C30H27ClN2O5 — CID 148863782

IUPACtert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CC(=O)Cn2c3c(c(-c4cc(Cl)ccc4C#N)cc2=O)C(=O)CCC3)cc1
InChIInChI=1S/C30H27ClN2O5/c1-30(2,3)38-29(37)19-9-7-18(8-10-19)13-22(34)17-33-25-5-4-6-26(35)28(25)24(15-27(33)36)23-14-21(31)12-11-20(23)16-32/h7-12,14-15H,4-6,13,17H2,1-3H3
InChIKeyOZVJCTHJALVSSV-UHFFFAOYSA-N
MW531.01 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate

tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate (PubChem CID 148863782) has the molecular formula C30H27ClN2O5 and a molecular weight of 531.01 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate
PubChem CID148863782
Molecular FormulaC30H27ClN2O5
Molecular Weight531.01 g/mol
Exact Mass530.16
IUPAC Nametert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CC(=O)Cn2c3c(c(-c4cc(Cl)ccc4C#N)cc2=O)C(=O)CCC3)cc1
InChIInChI=1S/C30H27ClN2O5/c1-30(2,3)38-29(37)19-9-7-18(8-10-19)13-22(34)17-33-25-5-4-6-26(35)28(25)24(15-27(33)36)23-14-21(31)12-11-20(23)16-32/h7-12,14-15H,4-6,13,17H2,1-3H3
InChIKeyOZVJCTHJALVSSV-UHFFFAOYSA-N
XLogP5.33
TPSA106.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.01
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate?
The IUPAC name of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate (CID 148863782) is tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate is CC(C)(C)OC(=O)c1ccc(CC(=O)Cn2c3c(c(-c4cc(Cl)ccc4C#N)cc2=O)C(=O)CCC3)cc1.
What is the InChIKey of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate?
The InChIKey is OZVJCTHJALVSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O5/c1-30(2,3)38-29(37)19-9-7-18(8-10-19)13-22(34)17-33-25-5-4-6-26(35)28(25)24(15-27(33)36)23-14-21(31)12-11-20(23)16-32/h7-12,14-15H,4-6,13,17H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate?
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate has a molecular weight of 531.01 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl]-2-oxopropyl]benzoate is sourced from PubChem (CID 148863782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).