propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate

C20H17ClN4O4 — CID 10179937

IUPACpropan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate
SMILESCC(C)OC(=O)c1cc(NC(=O)NC(=O)c2ccc3nccnc3c2)ccc1Cl
InChIInChI=1S/C20H17ClN4O4/c1-11(2)29-19(27)14-10-13(4-5-15(14)21)24-20(28)25-18(26)12-3-6-16-17(9-12)23-8-7-22-16/h3-11H,1-2H3,(H2,24,25,26,28)
InChIKeyBZGLRHRBBPKLBJ-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.81
Rot. Bonds4

About propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate

propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate (PubChem CID 10179937) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate
PubChem CID10179937
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Namepropan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate
SMILESCC(C)OC(=O)c1cc(NC(=O)NC(=O)c2ccc3nccnc3c2)ccc1Cl
InChIInChI=1S/C20H17ClN4O4/c1-11(2)29-19(27)14-10-13(4-5-15(14)21)24-20(28)25-18(26)12-3-6-16-17(9-12)23-8-7-22-16/h3-11H,1-2H3,(H2,24,25,26,28)
InChIKeyBZGLRHRBBPKLBJ-UHFFFAOYSA-N
XLogP3.81
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chloro-4-hydroxyphenyl)carbamoyl]quinoxaline-6-carboxamide
CID 135486159
ethyl 2-[2-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetate
CID 22647655
N-(3-chloro-4-methoxyphenyl)quinoxaline-6-carboxamide
CID 110690558
2-propoxy-4-(quinoxaline-6-carbonylcarbamoylamino)benzoic acid
CID 69463704
1-(4-chloro-3-fluorophenyl)-3-[4-(quinoxaline-6-carbonyl)phenyl]urea
CID 75203984
propan-2-yl 5-[(2-bromobenzoyl)amino]-2-chlorobenzoate
CID 507322
methyl 4-(quinoxalin-6-ylcarbamoylamino)benzoate
CID 3934673
2-[3-chloro-4-(quinoxaline-6-carbonylcarbamoylamino)phenoxy]acetic acid
CID 10222644
N-(3-bromo-4-methylphenyl)quinoxaline-6-carboxamide
CID 60730289
2-hydroxy-3-methyl-4-(quinoxaline-6-carbonylcarbamoylamino)benzoic acid
CID 69461730
propan-2-yl 2-chloro-5-[[2-[(4-methyl-1,2,5-oxadiazole-3-carbonyl)amino]acetyl]amino]benzoate
CID 50974626
N-(2-chloro-4,5-dimethoxyphenyl)quinoxaline-6-carboxamide
CID 17443015

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate (CID 10179937) is propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate.
What is the SMILES notation for propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate?
The canonical SMILES for propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate is CC(C)OC(=O)c1cc(NC(=O)NC(=O)c2ccc3nccnc3c2)ccc1Cl.
What is the InChIKey of propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate?
The InChIKey is BZGLRHRBBPKLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-11(2)29-19(27)14-10-13(4-5-15(14)21)24-20(28)25-18(26)12-3-6-16-17(9-12)23-8-7-22-16/h3-11H,1-2H3,(H2,24,25,26,28).
What are the key properties of propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate?
propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate has a molecular weight of 412.83 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-(quinoxaline-6-carbonylcarbamoylamino)benzoate is sourced from PubChem (CID 10179937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).