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

C21H16BrNO6 — CID 41003766

IUPACmethyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C21H16BrNO6/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-/m0/s1
InChIKeyBNYSYNYVZBEZRE-KRWDZBQOSA-N
MW458.26 g/mol
LogP2.88
Rot. Bonds4

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

methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 41003766) has the molecular formula C21H16BrNO6 and a molecular weight of 458.26 g/mol. Its IUPAC name is methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID41003766
Molecular FormulaC21H16BrNO6
Molecular Weight458.26 g/mol
Exact Mass457.02
IUPAC Namemethyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C21H16BrNO6/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-/m0/s1
InChIKeyBNYSYNYVZBEZRE-KRWDZBQOSA-N
XLogP2.88
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(1R)-7-chloro-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2045089
7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3457590
methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18854886
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-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2954744
methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19113859
(1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41028049
methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 2988775
methyl 4-(7-chloro-6-methyl-3,9-dioxo-2-propyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134584
7-bromo-1-(4-ethoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706169
(1R)-1-(4-ethylphenyl)-2-(2-hydroxyethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42278621
7-bromo-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705371

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 41003766) is methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCO)cc1.
What is the InChIKey of methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is BNYSYNYVZBEZRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16BrNO6/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-/m0/s1.
What are the key properties of methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 458.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-7-bromo-2-(2-hydroxyethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 41003766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).