2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide

C21H14ClN3O4 — CID 156631087

IUPAC2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide
SMILESCOc1cccc(-c2[nH]c3c(c2C(C#N)C(N)=O)c(=O)oc2ccc(Cl)cc23)c1
InChIInChI=1S/C21H14ClN3O4/c1-28-12-4-2-3-10(7-12)18-16(14(9-23)20(24)26)17-19(25-18)13-8-11(22)5-6-15(13)29-21(17)27/h2-8,14,25H,1H3,(H2,24,26)
InChIKeyARBRQZTXJYPGSI-UHFFFAOYSA-N
MW407.81 g/mol
LogP3.70
Rot. Bonds4

About 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide

2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide (PubChem CID 156631087) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide.

Molecular Properties

Compound Name2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide
PubChem CID156631087
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC Name2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide
SMILESCOc1cccc(-c2[nH]c3c(c2C(C#N)C(N)=O)c(=O)oc2ccc(Cl)cc23)c1
InChIInChI=1S/C21H14ClN3O4/c1-28-12-4-2-3-10(7-12)18-16(14(9-23)20(24)26)17-19(25-18)13-8-11(22)5-6-15(13)29-21(17)27/h2-8,14,25H,1H3,(H2,24,26)
InChIKeyARBRQZTXJYPGSI-UHFFFAOYSA-N
XLogP3.70
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-2-[6-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 132605882
methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678009
9-chloro-4-hydroxy-2,5-dioxopyrano[3,2-c]chromene-3-carboxamide
CID 102329975
2-(3-chlorophenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 43156780
5-chloro-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 7992434
2,8,9-trimethoxy-11H-chromeno[4,3-b]indol-6-one
CID 102496787
2-chloro-8,9-dimethoxybenzo[c]chromen-6-one
CID 164686324
8-chloro-1-(4-methoxyphenyl)-3-methylchromeno[3,4-d]pyrazol-4-one
CID 139225177
2-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 687081
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
ethyl 2-(6-chloro-4-oxo-3-propylchromen-2-yl)-2-cyanoacetate
CID 54404410

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide?
The IUPAC name of 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide (CID 156631087) is 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide.
What is the SMILES notation for 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide?
The canonical SMILES for 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide is COc1cccc(-c2[nH]c3c(c2C(C#N)C(N)=O)c(=O)oc2ccc(Cl)cc23)c1.
What is the InChIKey of 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide?
The InChIKey is ARBRQZTXJYPGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c1-28-12-4-2-3-10(7-12)18-16(14(9-23)20(24)26)17-19(25-18)13-8-11(22)5-6-15(13)29-21(17)27/h2-8,14,25H,1H3,(H2,24,26).
What are the key properties of 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide?
2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide has a molecular weight of 407.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-(3-methoxyphenyl)-4-oxo-1H-chromeno[4,3-b]pyrrol-3-yl]-2-cyanoacetamide is sourced from PubChem (CID 156631087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).