ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate

C18H13BrO6 — CID 11704136

IUPACethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H13BrO6/c1-2-24-18(23)17-14(9-3-5-10(19)6-4-9)16(22)15-12(21)7-11(20)8-13(15)25-17/h3-8,20-21H,2H2,1H3
InChIKeyYGWPVDDZRPBELC-UHFFFAOYSA-N
MW405.20 g/mol
LogP3.81
Rot. Bonds3

About ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate

ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate (PubChem CID 11704136) has the molecular formula C18H13BrO6 and a molecular weight of 405.20 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate
PubChem CID11704136
Molecular FormulaC18H13BrO6
Molecular Weight405.20 g/mol
Exact Mass403.99
IUPAC Nameethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H13BrO6/c1-2-24-18(23)17-14(9-3-5-10(19)6-4-9)16(22)15-12(21)7-11(20)8-13(15)25-17/h3-8,20-21H,2H2,1H3
InChIKeyYGWPVDDZRPBELC-UHFFFAOYSA-N
XLogP3.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate (CID 11704136) is ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate?
The InChIKey is YGWPVDDZRPBELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO6/c1-2-24-18(23)17-14(9-3-5-10(19)6-4-9)16(22)15-12(21)7-11(20)8-13(15)25-17/h3-8,20-21H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate?
ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate has a molecular weight of 405.20 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate is sourced from PubChem (CID 11704136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).