ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate

C25H19BrO5 — CID 10412823

IUPACethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(Br)cc2)cc1)C1C(=O)Oc2ccccc2C1=O
InChIInChI=1S/C25H19BrO5/c1-2-30-24(28)21(22-23(27)19-5-3-4-6-20(19)31-25(22)29)17-9-7-15(8-10-17)16-11-13-18(26)14-12-16/h3-14,21-22H,2H2,1H3
InChIKeyCSNKGNPDONPOHI-UHFFFAOYSA-N
MW479.33 g/mol
LogP5.18
Rot. Bonds5

About ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate

ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate (PubChem CID 10412823) has the molecular formula C25H19BrO5 and a molecular weight of 479.33 g/mol. Its IUPAC name is ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate
PubChem CID10412823
Molecular FormulaC25H19BrO5
Molecular Weight479.33 g/mol
Exact Mass478.04
IUPAC Nameethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate
SMILESCCOC(=O)C(c1ccc(-c2ccc(Br)cc2)cc1)C1C(=O)Oc2ccccc2C1=O
InChIInChI=1S/C25H19BrO5/c1-2-30-24(28)21(22-23(27)19-5-3-4-6-20(19)31-25(22)29)17-9-7-15(8-10-17)16-11-13-18(26)14-12-16/h3-14,21-22H,2H2,1H3
InChIKeyCSNKGNPDONPOHI-UHFFFAOYSA-N
XLogP5.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate?
The IUPAC name of ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate (CID 10412823) is ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate.
What is the SMILES notation for ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate?
The canonical SMILES for ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate is CCOC(=O)C(c1ccc(-c2ccc(Br)cc2)cc1)C1C(=O)Oc2ccccc2C1=O.
What is the InChIKey of ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate?
The InChIKey is CSNKGNPDONPOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrO5/c1-2-30-24(28)21(22-23(27)19-5-3-4-6-20(19)31-25(22)29)17-9-7-15(8-10-17)16-11-13-18(26)14-12-16/h3-14,21-22H,2H2,1H3.
What are the key properties of ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate?
ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate has a molecular weight of 479.33 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate is sourced from PubChem (CID 10412823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).