N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide

C31H40N2O9 — CID 167163845

IUPACN-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1cc(OCCOCCOCCOCCOCCC=O)c(O)cc1NC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C31H40N2O9/c1-31(2,3)24-19-28(42-18-17-41-16-15-40-14-13-39-12-11-38-10-6-9-34)27(35)20-26(24)33-30(37)23-21-32-25-8-5-4-7-22(25)29(23)36/h4-5,7-9,19-21,35H,6,10-18H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyMUGUYOMDARTJQN-UHFFFAOYSA-N
MW584.67 g/mol
LogP3.82
Rot. Bonds18

About N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide

N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 167163845) has the molecular formula C31H40N2O9 and a molecular weight of 584.67 g/mol. Its IUPAC name is N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID167163845
Molecular FormulaC31H40N2O9
Molecular Weight584.67 g/mol
Exact Mass584.27
IUPAC NameN-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1cc(OCCOCCOCCOCCOCCC=O)c(O)cc1NC(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C31H40N2O9/c1-31(2,3)24-19-28(42-18-17-41-16-15-40-14-13-39-12-11-38-10-6-9-34)27(35)20-26(24)33-30(37)23-21-32-25-8-5-4-7-22(25)29(23)36/h4-5,7-9,19-21,35H,6,10-18H2,1-3H3,(H,32,36)(H,33,37)
InChIKeyMUGUYOMDARTJQN-UHFFFAOYSA-N
XLogP3.82
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59544162
N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578
N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138649676
N-(4-tert-butyl-5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 53247257
tert-butyl 2-[[4-[4-[4-[2-[2-[5-tert-butyl-2-hydroxy-4-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonylbenzoyl]amino]acetate
CID 164569692
N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138650069
N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 130421660
N-(2,4-ditert-butyl-5-hydroxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 59410073
[1-[4-tert-butyl-3-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 175115310
[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate
CID 66675011
(2S,3S,6S)-6-[4-tert-butyl-2-(2-carboxypropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169442697
N-(2,4-ditert-butyl-5-hydroxyphenyl)-8-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 87461460

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide (CID 167163845) is N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide is CC(C)(C)c1cc(OCCOCCOCCOCCOCCC=O)c(O)cc1NC(=O)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is MUGUYOMDARTJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O9/c1-31(2,3)24-19-28(42-18-17-41-16-15-40-14-13-39-12-11-38-10-6-9-34)27(35)20-26(24)33-30(37)23-21-32-25-8-5-4-7-22(25)29(23)36/h4-5,7-9,19-21,35H,6,10-18H2,1-3H3,(H,32,36)(H,33,37).
What are the key properties of N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 584.67 g/mol, XLogP of 3.82, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 167163845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).