[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate

C37H45NO8 — CID 144530848

IUPAC[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate
SMILESCc1cc2c(cc1C(=O)OCC(O)COC(=O)C(C)(CC(C)C)C(C)(C)C)C(=O)C(c1nc3ccc(C(C)C)cc3cc1O)=C2O
InChIInChI=1S/C37H45NO8/c1-19(2)16-37(9,36(6,7)8)35(44)46-18-24(39)17-45-34(43)25-15-27-26(12-21(25)5)32(41)30(33(27)42)31-29(40)14-23-13-22(20(3)4)10-11-28(23)38-31/h10-15,19-20,24,39-41H,16-18H2,1-9H3
InChIKeyDFVATXCQDUVQFH-UHFFFAOYSA-N
MW631.77 g/mol
LogP7.15
Rot. Bonds10

About [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate

[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate (PubChem CID 144530848) has the molecular formula C37H45NO8 and a molecular weight of 631.77 g/mol. Its IUPAC name is [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate.

Molecular Properties

Compound Name[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate
PubChem CID144530848
Molecular FormulaC37H45NO8
Molecular Weight631.77 g/mol
Exact Mass631.31
IUPAC Name[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate
SMILESCc1cc2c(cc1C(=O)OCC(O)COC(=O)C(C)(CC(C)C)C(C)(C)C)C(=O)C(c1nc3ccc(C(C)C)cc3cc1O)=C2O
InChIInChI=1S/C37H45NO8/c1-19(2)16-37(9,36(6,7)8)35(44)46-18-24(39)17-45-34(43)25-15-27-26(12-21(25)5)32(41)30(33(27)42)31-29(40)14-23-13-22(20(3)4)10-11-28(23)38-31/h10-15,19-20,24,39-41H,16-18H2,1-9H3
InChIKeyDFVATXCQDUVQFH-UHFFFAOYSA-N
XLogP7.15
TPSA143.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carboxylic acid
CID 135787058
CID 160593702
CID 160593702
[4-[3-hydroxy-2-(3-hydroxy-6-methylquinolin-2-yl)-1-oxoinden-5-yl]-4-oxobutyl] prop-2-enoate
CID 136592573
[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl] 4-hydroxybenzoate
CID 170257733
2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)indene-1,3-dione
CID 20695798
[(Z)-butan-2-ylideneamino] N-[3-hydroxy-1-oxo-2-(6-propan-2-ylquinolin-2-yl)inden-5-yl]carbamate
CID 172985634
(2R)-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-N,N-bis(2-methylpropyl)-1,3-dioxoindene-5-carboxamide
CID 130207081
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
ethyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207603
4-[1-(carboxymethyl)-2-methylindol-1-ium-3-ylidene]-2-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-3-yl]-3-oxocyclobuten-1-olate;3-[4-[2,4-dihydroxy-3-(3,4,5-trimethoxyphenyl)cyclobutyl]-N-ethyl-3-hydroxyanilino]propyl 2,2-dimethylbutanoate;2-[4-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylamino]phenyl]-4-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;4-[1-(2,2-dimethylbutanoyloxy)-3-[3-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-1-oxoindene-5-carbonyl]oxypropan-2-yl]oxy-4-oxobutanoic acid;4-[1-[3-(2,2-dimethylbutanoyloxy)propyl]-2-methylindol-1-ium-3-ylidene]-2-(1-ethyl-2-methylindol-3-yl)-3-oxocyclobuten-1-olate
CID 157450912
2-(dimethylamino)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 137436474
ethyl 1,2-dihydroxycyclobuta[b]quinoxaline-5-carboxylate
CID 135479169

Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate?
The IUPAC name of [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate (CID 144530848) is [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate.
What is the SMILES notation for [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate?
The canonical SMILES for [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate is Cc1cc2c(cc1C(=O)OCC(O)COC(=O)C(C)(CC(C)C)C(C)(C)C)C(=O)C(c1nc3ccc(C(C)C)cc3cc1O)=C2O.
What is the InChIKey of [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate?
The InChIKey is DFVATXCQDUVQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO8/c1-19(2)16-37(9,36(6,7)8)35(44)46-18-24(39)17-45-34(43)25-15-27-26(12-21(25)5)32(41)30(33(27)42)31-29(40)14-23-13-22(20(3)4)10-11-28(23)38-31/h10-15,19-20,24,39-41H,16-18H2,1-9H3.
What are the key properties of [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate?
[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate has a molecular weight of 631.77 g/mol, XLogP of 7.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butyl-2,4-dimethylpentanoyl)oxy-2-hydroxypropyl] 1-hydroxy-2-(3-hydroxy-6-propan-2-ylquinolin-2-yl)-6-methyl-3-oxoindene-5-carboxylate is sourced from PubChem (CID 144530848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).