methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C21H16ClNO6 — CID 2045089

IUPACmethyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C21H16ClNO6/c1-28-21(27)12-4-2-11(3-5-12)17-16-18(25)14-10-13(22)6-7-15(14)29-19(16)20(26)23(17)8-9-24/h2-7,10,17,24H,8-9H2,1H3/t17-/m1/s1
InChIKeyGKWGIISNILTIQR-QGZVFWFLSA-N
MW413.81 g/mol
LogP2.77
Rot. Bonds4

About methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 2045089) has the molecular formula C21H16ClNO6 and a molecular weight of 413.81 g/mol. Its IUPAC name is methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID2045089
Molecular FormulaC21H16ClNO6
Molecular Weight413.81 g/mol
Exact Mass413.07
IUPAC Namemethyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C21H16ClNO6/c1-28-21(27)12-4-2-11(3-5-12)17-16-18(25)14-10-13(22)6-7-15(14)29-19(16)20(26)23(17)8-9-24/h2-7,10,17,24H,8-9H2,1H3/t17-/m1/s1
InChIKeyGKWGIISNILTIQR-QGZVFWFLSA-N
XLogP2.77
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41003766
methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2954744
methyl 4-[(1S)-7-chloro-2-(furan-2-ylmethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2037770
(1S)-7-chloro-2-(2-hydroxyethyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40606586
7-chloro-2-(2-hydroxyethyl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3845700
7-chloro-2-(2-hydroxyethyl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3497869
7-chloro-1-(4-hydroxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706113
methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 27315265
methyl 4-(7-chloro-6-methyl-3,9-dioxo-2-propyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134584
methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 19120491
1-(4-chlorophenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3786941
methyl 4-[7-chloro-2-(3-chloro-4-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18853530

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 2045089) is methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCO)cc1.
What is the InChIKey of methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is GKWGIISNILTIQR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16ClNO6/c1-28-21(27)12-4-2-11(3-5-12)17-16-18(25)14-10-13(22)6-7-15(14)29-19(16)20(26)23(17)8-9-24/h2-7,10,17,24H,8-9H2,1H3/t17-/m1/s1.
What are the key properties of methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 413.81 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2045089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).