(7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C22H14BrNO6 — CID 16510751

IUPAC(7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(Br)ccc34)cc2C1=O
InChIInChI=1S/C22H14BrNO6/c1-2-7-24-20(26)16-5-3-12(8-17(16)21(24)27)22(28)29-11-13-9-19(25)30-18-10-14(23)4-6-15(13)18/h2-6,8-10H,1,7,11H2
InChIKeyZOLIJXUKNTXNCL-UHFFFAOYSA-N
MW468.26 g/mol
LogP3.69
Rot. Bonds5

About (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

(7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16510751) has the molecular formula C22H14BrNO6 and a molecular weight of 468.26 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16510751
Molecular FormulaC22H14BrNO6
Molecular Weight468.26 g/mol
Exact Mass467.00
IUPAC Name(7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(Br)ccc34)cc2C1=O
InChIInChI=1S/C22H14BrNO6/c1-2-7-24-20(26)16-5-3-12(8-17(16)21(24)27)22(28)29-11-13-9-19(25)30-18-10-14(23)4-6-15(13)18/h2-6,8-10H,1,7,11H2
InChIKeyZOLIJXUKNTXNCL-UHFFFAOYSA-N
XLogP3.69
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 41179338
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178785
(5-acetyl-2-ethoxyphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2639458
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
(7-bromo-2-oxochromen-4-yl)methyl 2,4-dihydroxybenzoate
CID 30423185
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686987
(7-hydroxy-2-oxochromen-4-yl)methyl 5-bromo-2-chlorobenzoate
CID 139011407
[(E)-3-phenylprop-2-enyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738610

Frequently Asked Questions

What is the IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16510751) is (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(Br)ccc34)cc2C1=O.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is ZOLIJXUKNTXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrNO6/c1-2-7-24-20(26)16-5-3-12(8-17(16)21(24)27)22(28)29-11-13-9-19(25)30-18-10-14(23)4-6-15(13)18/h2-6,8-10H,1,7,11H2.
What are the key properties of (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
(7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 468.26 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16510751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).