propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate

C21H20N2O5 — CID 43831906

IUPACpropan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate
SMILESCOc1cccc2c(=O)c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[nH]c12
InChIInChI=1S/C21H20N2O5/c1-12(2)28-21(26)13-7-9-14(10-8-13)23-20(25)16-11-22-18-15(19(16)24)5-4-6-17(18)27-3/h4-12H,1-3H3,(H,22,24)(H,23,25)
InChIKeyMIBRHUPLPAHCJQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.35
Rot. Bonds5

About propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate

propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate (PubChem CID 43831906) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate
PubChem CID43831906
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Namepropan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate
SMILESCOc1cccc2c(=O)c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[nH]c12
InChIInChI=1S/C21H20N2O5/c1-12(2)28-21(26)13-7-9-14(10-8-13)23-20(25)16-11-22-18-15(19(16)24)5-4-6-17(18)27-3/h4-12H,1-3H3,(H,22,24)(H,23,25)
InChIKeyMIBRHUPLPAHCJQ-UHFFFAOYSA-N
XLogP3.35
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate (CID 43831906) is propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate is COc1cccc2c(=O)c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c[nH]c12.
What is the InChIKey of propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate?
The InChIKey is MIBRHUPLPAHCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-12(2)28-21(26)13-7-9-14(10-8-13)23-20(25)16-11-22-18-15(19(16)24)5-4-6-17(18)27-3/h4-12H,1-3H3,(H,22,24)(H,23,25).
What are the key properties of propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate?
propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate has a molecular weight of 380.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(8-methoxy-4-oxo-1H-quinoline-3-carbonyl)amino]benzoate is sourced from PubChem (CID 43831906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).