(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate

C24H16BrNO7 — CID 122576690

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate
SMILESCc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12
InChIInChI=1S/C24H16BrNO7/c1-12-15-8-17-18(13-2-4-14(25)5-3-13)11-31-19(17)10-20(15)32-24(30)16(12)9-23(29)33-26-21(27)6-7-22(26)28/h2-5,8,10-11H,6-7,9H2,1H3
InChIKeyWHXCMAQXPWBENN-UHFFFAOYSA-N
MW510.30 g/mol
LogP4.43
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate (PubChem CID 122576690) has the molecular formula C24H16BrNO7 and a molecular weight of 510.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate
PubChem CID122576690
Molecular FormulaC24H16BrNO7
Molecular Weight510.30 g/mol
Exact Mass509.01
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate
SMILESCc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12
InChIInChI=1S/C24H16BrNO7/c1-12-15-8-17-18(13-2-4-14(25)5-3-13)11-31-19(17)10-20(15)32-24(30)16(12)9-23(29)33-26-21(27)6-7-22(26)28/h2-5,8,10-11H,6-7,9H2,1H3
InChIKeyWHXCMAQXPWBENN-UHFFFAOYSA-N
XLogP4.43
TPSA107.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.30
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-(7-isocyanato-4-methyl-2-oxochromen-3-yl)acetate
CID 169352986
14-(4-bromophenyl)-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one
CID 1299730
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-propan-2-ylacetamide
CID 4900801
(2,5-dioxopyrrolidin-1-yl) 2-[7-[(2-cyanoacetyl)amino]-4-methyl-2-oxochromen-3-yl]acetate
CID 168521162
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(2-methoxyethyl)acetamide
CID 4974497
5-methyl-3-(4-methylphenyl)-6-(2-methylpropyl)furo[3,2-g]chromen-7-one
CID 5182860
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4973000
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4870282
3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one
CID 1325577
N-(3-methoxypropyl)-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4967700
(2R)-2-[[2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-2-phenylacetic acid
CID 6352026
N-[3-(dimethylamino)propyl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4869285

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate (CID 122576690) is (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate is Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate?
The InChIKey is WHXCMAQXPWBENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrNO7/c1-12-15-8-17-18(13-2-4-14(25)5-3-13)11-31-19(17)10-20(15)32-24(30)16(12)9-23(29)33-26-21(27)6-7-22(26)28/h2-5,8,10-11H,6-7,9H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate has a molecular weight of 510.30 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetate is sourced from PubChem (CID 122576690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).