methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C28H21NO7 — CID 2213763

IUPACmethyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H21NO7/c1-15-3-9-20-19(11-15)25(30)23-24(17-5-7-18(8-6-17)28(32)33-2)29(27(31)26(23)36-20)13-16-4-10-21-22(12-16)35-14-34-21/h3-12,24H,13-14H2,1-2H3/t24-/m0/s1
InChIKeyYFLUHOZPQQLYNS-DEOSSOPVSA-N
MW483.48 g/mol
LogP4.36
Rot. Bonds4

About methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 2213763) has the molecular formula C28H21NO7 and a molecular weight of 483.48 g/mol. Its IUPAC name is methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID2213763
Molecular FormulaC28H21NO7
Molecular Weight483.48 g/mol
Exact Mass483.13
IUPAC Namemethyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H21NO7/c1-15-3-9-20-19(11-15)25(30)23-24(17-5-7-18(8-6-17)28(32)33-2)29(27(31)26(23)36-20)13-16-4-10-21-22(12-16)35-14-34-21/h3-12,24H,13-14H2,1-2H3/t24-/m0/s1
InChIKeyYFLUHOZPQQLYNS-DEOSSOPVSA-N
XLogP4.36
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1299135
2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4134354
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2959051
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809855
methyl 4-[(1S)-2-[2-(dimethylamino)ethyl]-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 27315265
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144003
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143995
methyl 4-(2,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 2988775
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809849
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214001
methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18810906
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214464

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 2213763) is methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is YFLUHOZPQQLYNS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H21NO7/c1-15-3-9-20-19(11-15)25(30)23-24(17-5-7-18(8-6-17)28(32)33-2)29(27(31)26(23)36-20)13-16-4-10-21-22(12-16)35-14-34-21/h3-12,24H,13-14H2,1-2H3/t24-/m0/s1.
What are the key properties of methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 483.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2213763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).