dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate

C34H47ClN4O4 — CID 21134647

IUPACdodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)c2nc3ccc(N(CC)CC)cc3n(CC)c2=O)c1
InChIInChI=1S/C34H47ClN4O4/c1-5-9-10-11-12-13-14-15-16-17-22-43-34(42)25-18-20-27(35)29(23-25)37-32(40)31-33(41)39(8-4)30-24-26(38(6-2)7-3)19-21-28(30)36-31/h18-21,23-24H,5-17,22H2,1-4H3,(H,37,40)
InChIKeyJWLHNFGUOSIZSZ-UHFFFAOYSA-N
MW611.23 g/mol
LogP8.25
Rot. Bonds18

About dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate

dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate (PubChem CID 21134647) has the molecular formula C34H47ClN4O4 and a molecular weight of 611.23 g/mol. Its IUPAC name is dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namedodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate
PubChem CID21134647
Molecular FormulaC34H47ClN4O4
Molecular Weight611.23 g/mol
Exact Mass610.33
IUPAC Namedodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)c2nc3ccc(N(CC)CC)cc3n(CC)c2=O)c1
InChIInChI=1S/C34H47ClN4O4/c1-5-9-10-11-12-13-14-15-16-17-22-43-34(42)25-18-20-27(35)29(23-25)37-32(40)31-33(41)39(8-4)30-24-26(38(6-2)7-3)19-21-28(30)36-31/h18-21,23-24H,5-17,22H2,1-4H3,(H,37,40)
InChIKeyJWLHNFGUOSIZSZ-UHFFFAOYSA-N
XLogP8.25
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.23
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

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CID 122397829
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hexyl 3-[(2-chlorophenyl)carbamoyl]benzoate
CID 91737156
dodecyl 4-chloro-3-[[2-(3-ethoxy-6,7-diisocyano-4-oxoquinazolin-2-yl)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]iminoacetyl]amino]benzoate
CID 59701970
hexadecyl 3-[2-(3-amino-2,2-dimethylpropanoyl)hexanoylamino]-4-chlorobenzoate
CID 56978621
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CID 102199081
dodecyl 4-chloro-3-[[2-[4-[2-(2-methoxyethoxy)ethoxy]-2,5-dioxoimidazolidin-1-yl]-3-oxo-3-phenylpropanoyl]amino]benzoate
CID 20682055
N-(3-chloro-2-methylphenyl)-4-ethyl-3-oxoquinoxaline-2-carboxamide
CID 50808152
tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
CID 21058999
ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508782
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate?
The IUPAC name of dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate (CID 21134647) is dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate.
What is the SMILES notation for dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate?
The canonical SMILES for dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate is CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(NC(=O)c2nc3ccc(N(CC)CC)cc3n(CC)c2=O)c1.
What is the InChIKey of dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate?
The InChIKey is JWLHNFGUOSIZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClN4O4/c1-5-9-10-11-12-13-14-15-16-17-22-43-34(42)25-18-20-27(35)29(23-25)37-32(40)31-33(41)39(8-4)30-24-26(38(6-2)7-3)19-21-28(30)36-31/h18-21,23-24H,5-17,22H2,1-4H3,(H,37,40).
What are the key properties of dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate?
dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate has a molecular weight of 611.23 g/mol, XLogP of 8.25, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 4-chloro-3-[[6-(diethylamino)-4-ethyl-3-oxoquinoxaline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 21134647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).