ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate

C27H19BrN2O5 — CID 10626075

IUPACethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate
SMILESCCOC(=O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ncc5ccccc5n4)c3)oc12
InChIInChI=1S/C27H19BrN2O5/c1-2-33-27(32)21-12-18(28)11-20-23(31)13-24(35-26(20)21)16-7-5-8-19(10-16)34-15-25-29-14-17-6-3-4-9-22(17)30-25/h3-14H,2,15H2,1H3
InChIKeyWZMINTZJILNFHQ-UHFFFAOYSA-N
MW531.36 g/mol
LogP5.92
Rot. Bonds6

About ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate

ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate (PubChem CID 10626075) has the molecular formula C27H19BrN2O5 and a molecular weight of 531.36 g/mol. Its IUPAC name is ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate
PubChem CID10626075
Molecular FormulaC27H19BrN2O5
Molecular Weight531.36 g/mol
Exact Mass530.05
IUPAC Nameethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate
SMILESCCOC(=O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ncc5ccccc5n4)c3)oc12
InChIInChI=1S/C27H19BrN2O5/c1-2-33-27(32)21-12-18(28)11-20-23(31)13-24(35-26(20)21)16-7-5-8-19(10-16)34-15-25-29-14-17-6-3-4-9-22(17)30-25/h3-14H,2,15H2,1H3
InChIKeyWZMINTZJILNFHQ-UHFFFAOYSA-N
XLogP5.92
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.36
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate?
The IUPAC name of ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate (CID 10626075) is ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate is CCOC(=O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ncc5ccccc5n4)c3)oc12.
What is the InChIKey of ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate?
The InChIKey is WZMINTZJILNFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrN2O5/c1-2-33-27(32)21-12-18(28)11-20-23(31)13-24(35-26(20)21)16-7-5-8-19(10-16)34-15-25-29-14-17-6-3-4-9-22(17)30-25/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate?
ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate has a molecular weight of 531.36 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-oxo-2-[3-(quinazolin-2-ylmethoxy)phenyl]chromene-8-carboxylate is sourced from PubChem (CID 10626075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).