[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C20H18ClN3O5 — CID 135418842

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C20H18ClN3O5/c1-28-16-7-6-12(10-14(16)21)22-18(25)11-29-19(26)9-8-17-23-15-5-3-2-4-13(15)20(27)24-17/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyQYMBYOKTXXTJIK-UHFFFAOYSA-N
MW415.83 g/mol
LogP2.70
Rot. Bonds7

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135418842) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135418842
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C20H18ClN3O5/c1-28-16-7-6-12(10-14(16)21)22-18(25)11-29-19(26)9-8-17-23-15-5-3-2-4-13(15)20(27)24-17/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyQYMBYOKTXXTJIK-UHFFFAOYSA-N
XLogP2.70
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135418842) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is COc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is QYMBYOKTXXTJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-28-16-7-6-12(10-14(16)21)22-18(25)11-29-19(26)9-8-17-23-15-5-3-2-4-13(15)20(27)24-17/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,24,27).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 415.83 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135418842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).