[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate

C26H15BrO7 — CID 95397661

IUPAC[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc3c2)cc1
InChIInChI=1S/C26H15BrO7/c1-31-17-5-2-14(3-6-17)25(29)32-18-7-8-19-20(13-24(28)33-23(19)12-18)21-11-15-10-16(27)4-9-22(15)34-26(21)30/h2-13H,1H3
InChIKeyDTYMGTLTQUWSOX-UHFFFAOYSA-N
MW519.30 g/mol
LogP5.56
Rot. Bonds4

About [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate

[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate (PubChem CID 95397661) has the molecular formula C26H15BrO7 and a molecular weight of 519.30 g/mol. Its IUPAC name is [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate
PubChem CID95397661
Molecular FormulaC26H15BrO7
Molecular Weight519.30 g/mol
Exact Mass518.00
IUPAC Name[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc3c2)cc1
InChIInChI=1S/C26H15BrO7/c1-31-17-5-2-14(3-6-17)25(29)32-18-7-8-19-20(13-24(28)33-23(19)12-18)21-11-15-10-16(27)4-9-22(15)34-26(21)30/h2-13H,1H3
InChIKeyDTYMGTLTQUWSOX-UHFFFAOYSA-N
XLogP5.56
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate?
The IUPAC name of [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate (CID 95397661) is [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate.
What is the SMILES notation for [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate?
The canonical SMILES for [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc3c2)cc1.
What is the InChIKey of [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate?
The InChIKey is DTYMGTLTQUWSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15BrO7/c1-31-17-5-2-14(3-6-17)25(29)32-18-7-8-19-20(13-24(28)33-23(19)12-18)21-11-15-10-16(27)4-9-22(15)34-26(21)30/h2-13H,1H3.
What are the key properties of [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate?
[4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate has a molecular weight of 519.30 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-2-oxochromen-3-yl)-2-oxochromen-7-yl] 4-methoxybenzoate is sourced from PubChem (CID 95397661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).