ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate

C23H21BrO7 — CID 1305749

IUPACethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O[C@@H](C)C(=O)OCC)ccc2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H21BrO7/c1-4-28-22(26)13(3)30-16-10-11-17-18(12-16)31-21(23(27)29-5-2)19(20(17)25)14-6-8-15(24)9-7-14/h6-13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyQEWXAHGUTYHLKW-ZDUSSCGKSA-N
MW489.32 g/mol
LogP4.73
Rot. Bonds7

About ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate

ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate (PubChem CID 1305749) has the molecular formula C23H21BrO7 and a molecular weight of 489.32 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
PubChem CID1305749
Molecular FormulaC23H21BrO7
Molecular Weight489.32 g/mol
Exact Mass488.05
IUPAC Nameethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1oc2cc(O[C@@H](C)C(=O)OCC)ccc2c(=O)c1-c1ccc(Br)cc1
InChIInChI=1S/C23H21BrO7/c1-4-28-22(26)13(3)30-16-10-11-17-18(12-16)31-21(23(27)29-5-2)19(20(17)25)14-6-8-15(24)9-7-14/h6-13H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyQEWXAHGUTYHLKW-ZDUSSCGKSA-N
XLogP4.73
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate (CID 1305749) is ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate is CCOC(=O)c1oc2cc(O[C@@H](C)C(=O)OCC)ccc2c(=O)c1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate?
The InChIKey is QEWXAHGUTYHLKW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H21BrO7/c1-4-28-22(26)13(3)30-16-10-11-17-18(12-16)31-21(23(27)29-5-2)19(20(17)25)14-6-8-15(24)9-7-14/h6-13H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate?
ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate has a molecular weight of 489.32 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-7-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxochromene-2-carboxylate is sourced from PubChem (CID 1305749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).