(8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate

C26H18O6 — CID 42923081

IUPAC(8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCc1c(OC(=O)C2Cc3ccccc3C(=O)O2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C26H18O6/c1-15-21(30-26(29)22-13-17-9-5-6-10-18(17)25(28)31-22)12-11-19-20(14-23(27)32-24(15)19)16-7-3-2-4-8-16/h2-12,14,22H,13H2,1H3
InChIKeyQLKDWFTULIHJHT-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.46
Rot. Bonds3

About (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate

(8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 42923081) has the molecular formula C26H18O6 and a molecular weight of 426.42 g/mol. Its IUPAC name is (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID42923081
Molecular FormulaC26H18O6
Molecular Weight426.42 g/mol
Exact Mass426.11
IUPAC Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCc1c(OC(=O)C2Cc3ccccc3C(=O)O2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C26H18O6/c1-15-21(30-26(29)22-13-17-9-5-6-10-18(17)25(28)31-22)12-11-19-20(14-23(27)32-24(15)19)16-7-3-2-4-8-16/h2-12,14,22H,13H2,1H3
InChIKeyQLKDWFTULIHJHT-UHFFFAOYSA-N
XLogP4.46
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 42923081) is (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate is Cc1c(OC(=O)C2Cc3ccccc3C(=O)O2)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is QLKDWFTULIHJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O6/c1-15-21(30-26(29)22-13-17-9-5-6-10-18(17)25(28)31-22)12-11-19-20(14-23(27)32-24(15)19)16-7-3-2-4-8-16/h2-12,14,22H,13H2,1H3.
What are the key properties of (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate?
(8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 426.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-2-oxo-4-phenylchromen-7-yl) 1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 42923081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).