[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate

C31H24ClNO4 — CID 51452474

IUPAC[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H24ClNO4/c1-31(2)15-23-26(24(34)16-31)25(27-28(33-23)21-5-3-4-6-22(21)29(27)35)17-9-13-20(14-10-17)37-30(36)18-7-11-19(32)12-8-18/h3-14,25,33H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyVLLHOXPXEXVYNM-RUZDIDTESA-N
MW509.99 g/mol
LogP6.50
Rot. Bonds3

About [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate

[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate (PubChem CID 51452474) has the molecular formula C31H24ClNO4 and a molecular weight of 509.99 g/mol. Its IUPAC name is [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate
PubChem CID51452474
Molecular FormulaC31H24ClNO4
Molecular Weight509.99 g/mol
Exact Mass509.14
IUPAC Name[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate
SMILESCC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H24ClNO4/c1-31(2)15-23-26(24(34)16-31)25(27-28(33-23)21-5-3-4-6-22(21)29(27)35)17-9-13-20(14-10-17)37-30(36)18-7-11-19(32)12-8-18/h3-14,25,33H,15-16H2,1-2H3/t25-/m1/s1
InChIKeyVLLHOXPXEXVYNM-RUZDIDTESA-N
XLogP6.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-(4-chlorophenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3430314
ethyl 4-(7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl)benzoate
CID 3788909
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] phenothiazine-10-carboxylate
CID 98109336
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 98216510
[4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate
CID 1317829
(10S)-10-(3-methoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1167774
10-(3,4-dimethoxyphenyl)-7,7-dimethyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 3696926
[4-[(10S)-9,11-dioxo-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinolin-10-yl]phenyl] 3-methylbenzoate
CID 1326848
[3-(9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl)phenyl] 4-chlorobenzoate
CID 3832852
7,7-dimethyl-10-naphthalen-1-yl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 2933264
12-(4-chlorophenyl)-9-hydroxy-3,3-dimethyl-2,4,5,12-tetrahydrobenzo[b]acridine-1,6,11-trione;12-(4-chlorophenyl)-5-methyl-2,3,4,12-tetrahydrobenzo[b]acridine-1,6,11-trione;4-(1,6,11-trioxo-3,4,5,12-tetrahydro-2H-benzo[b]acridin-12-yl)benzoic acid
CID 144558558

Frequently Asked Questions

What is the IUPAC name of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate (CID 51452474) is [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate is CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate?
The InChIKey is VLLHOXPXEXVYNM-RUZDIDTESA-N. The full InChI is InChI=1S/C31H24ClNO4/c1-31(2)15-23-26(24(34)16-31)25(27-28(33-23)21-5-3-4-6-22(21)29(27)35)17-9-13-20(14-10-17)37-30(36)18-7-11-19(32)12-8-18/h3-14,25,33H,15-16H2,1-2H3/t25-/m1/s1.
What are the key properties of [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate?
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate has a molecular weight of 509.99 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 51452474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).