(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

C27H18ClNO6 — CID 3315105

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc2c(COC(=O)c3ccc4c(c3)C(=O)N(c3ccc(Cl)cc3)C4=O)cc(=O)oc2c1C
InChIInChI=1S/C27H18ClNO6/c1-14-3-9-20-17(12-23(30)35-24(20)15(14)2)13-34-27(33)16-4-10-21-22(11-16)26(32)29(25(21)31)19-7-5-18(28)6-8-19/h3-12H,13H2,1-2H3
InChIKeyJVLBGVYJTGWRBC-UHFFFAOYSA-N
MW487.90 g/mol
LogP5.22
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3315105) has the molecular formula C27H18ClNO6 and a molecular weight of 487.90 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID3315105
Molecular FormulaC27H18ClNO6
Molecular Weight487.90 g/mol
Exact Mass487.08
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc2c(COC(=O)c3ccc4c(c3)C(=O)N(c3ccc(Cl)cc3)C4=O)cc(=O)oc2c1C
InChIInChI=1S/C27H18ClNO6/c1-14-3-9-20-17(12-23(30)35-24(20)15(14)2)13-34-27(33)16-4-10-21-22(11-16)26(32)29(25(21)31)19-7-5-18(28)6-8-19/h3-12H,13H2,1-2H3
InChIKeyJVLBGVYJTGWRBC-UHFFFAOYSA-N
XLogP5.22
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.90
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3441264
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730152
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methyl-3-sulfamoylbenzoate
CID 25434663
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 3299798
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209275
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1217325
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 3969443
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 3315105) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc2c(COC(=O)c3ccc4c(c3)C(=O)N(c3ccc(Cl)cc3)C4=O)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JVLBGVYJTGWRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClNO6/c1-14-3-9-20-17(12-23(30)35-24(20)15(14)2)13-34-27(33)16-4-10-21-22(11-16)26(32)29(25(21)31)19-7-5-18(28)6-8-19/h3-12H,13H2,1-2H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 487.90 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3315105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).