methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate

C21H24ClNO4 — CID 67521445

IUPACmethyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)N1CC2=Cc3cccc(Cl)c3OC2C1=O
InChIInChI=1S/C21H24ClNO4/c1-26-21(25)17(10-13-6-3-2-4-7-13)23-12-15-11-14-8-5-9-16(22)18(14)27-19(15)20(23)24/h5,8-9,11,13,17,19H,2-4,6-7,10,12H2,1H3
InChIKeyOFEUWMWPTDQYEM-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.84
Rot. Bonds4

About methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate

methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate (PubChem CID 67521445) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate
PubChem CID67521445
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namemethyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)N1CC2=Cc3cccc(Cl)c3OC2C1=O
InChIInChI=1S/C21H24ClNO4/c1-26-21(25)17(10-13-6-3-2-4-7-13)23-12-15-11-14-8-5-9-16(22)18(14)27-19(15)20(23)24/h5,8-9,11,13,17,19H,2-4,6-7,10,12H2,1H3
InChIKeyOFEUWMWPTDQYEM-UHFFFAOYSA-N
XLogP3.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate?
The IUPAC name of methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate (CID 67521445) is methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate.
What is the SMILES notation for methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate?
The canonical SMILES for methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate is COC(=O)C(CC1CCCCC1)N1CC2=Cc3cccc(Cl)c3OC2C1=O.
What is the InChIKey of methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate?
The InChIKey is OFEUWMWPTDQYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-26-21(25)17(10-13-6-3-2-4-7-13)23-12-15-11-14-8-5-9-16(22)18(14)27-19(15)20(23)24/h5,8-9,11,13,17,19H,2-4,6-7,10,12H2,1H3.
What are the key properties of methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate?
methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate has a molecular weight of 389.88 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-chloro-3-oxo-1,3a-dihydrochromeno[2,3-c]pyrrol-2-yl)-3-cyclohexylpropanoate is sourced from PubChem (CID 67521445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).