(2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate

C28H22N2O5 — CID 27146811

IUPAC(2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
SMILESCc1oc2cc(OC(=O)CCn3cnc4c(C)cccc4c3=O)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C28H22N2O5/c1-17-7-6-10-22-26(17)29-16-30(28(22)33)14-13-24(31)35-20-11-12-21-23(15-20)34-18(2)25(27(21)32)19-8-4-3-5-9-19/h3-12,15-16H,13-14H2,1-2H3
InChIKeyPMRKGIULTLZCER-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.78
Rot. Bonds5

About (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate

(2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate (PubChem CID 27146811) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name(2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
PubChem CID27146811
Molecular FormulaC28H22N2O5
Molecular Weight466.49 g/mol
Exact Mass466.15
IUPAC Name(2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
SMILESCc1oc2cc(OC(=O)CCn3cnc4c(C)cccc4c3=O)ccc2c(=O)c1-c1ccccc1
InChIInChI=1S/C28H22N2O5/c1-17-7-6-10-22-26(17)29-16-30(28(22)33)14-13-24(31)35-20-11-12-21-23(15-20)34-18(2)25(27(21)32)19-8-4-3-5-9-19/h3-12,15-16H,13-14H2,1-2H3
InChIKeyPMRKGIULTLZCER-UHFFFAOYSA-N
XLogP4.78
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate (CID 27146811) is (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate is Cc1oc2cc(OC(=O)CCn3cnc4c(C)cccc4c3=O)ccc2c(=O)c1-c1ccccc1.
What is the InChIKey of (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is PMRKGIULTLZCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-17-7-6-10-22-26(17)29-16-30(28(22)33)14-13-24(31)35-20-11-12-21-23(15-20)34-18(2)25(27(21)32)19-8-4-3-5-9-19/h3-12,15-16H,13-14H2,1-2H3.
What are the key properties of (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate?
(2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 466.49 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxo-3-phenylchromen-7-yl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 27146811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).