[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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Related Compounds

3(2(2(2Chlorophenoxy)acetamido)benzamido)benzoicacid
CID 1920848
3-(3-Chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 3450226
(3-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-[2-(2-chlorophenoxy)acetamido]benzoate
CID 16027417
N-acetyl-N-[2-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
CID 122192934
2-(4-chlorophenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135424415
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135543298
N'-[2-(2-chlorophenoxy)acetyl]-3-(4-oxo-3H-quinazolin-2-yl)propanehydrazide
CID 135600108
N-butyl-2-(2-chloro-4-fluorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135600169
2-[(2,4-dichlorophenoxy)methyl]-3H-quinazolin-4-one
CID 135690392
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135858574
N-(3-chlorophenyl)-2-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]acetamide
CID 155564817
N-(3-chloro-4-methoxyphenyl)-4-(4-oxo-3,4-dihydroquinazolin-2-yl)butanamide
CID 135671605

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).