[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate

C19H13BrO4 — CID 2012086

IUPAC[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)C1CC1
InChIInChI=1S/C19H13BrO4/c20-13-5-3-11(4-6-13)16-10-23-17-9-14(7-8-15(17)18(16)21)24-19(22)12-1-2-12/h3-10,12H,1-2H2
InChIKeySDWXBCNLXWBJJI-UHFFFAOYSA-N
MW385.21 g/mol
LogP4.54
Rot. Bonds3

About [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate

[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate (PubChem CID 2012086) has the molecular formula C19H13BrO4 and a molecular weight of 385.21 g/mol. Its IUPAC name is [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate
PubChem CID2012086
Molecular FormulaC19H13BrO4
Molecular Weight385.21 g/mol
Exact Mass384.00
IUPAC Name[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)C1CC1
InChIInChI=1S/C19H13BrO4/c20-13-5-3-11(4-6-13)16-10-23-17-9-14(7-8-15(17)18(16)21)24-19(22)12-1-2-12/h3-10,12H,1-2H2
InChIKeySDWXBCNLXWBJJI-UHFFFAOYSA-N
XLogP4.54
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-bromophenyl)-4-oxochromen-7-yl] 3-cyclopentylpropanoate
CID 4630049
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 3777606
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] pyrrolidine-1-carboxylate
CID 71664359
[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710836
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
3-(4-bromophenyl)-7-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51444375
3-(4-bromophenyl)-7-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 99780713
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 162844015
[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 99664431

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate?
The IUPAC name of [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate (CID 2012086) is [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate.
What is the SMILES notation for [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate?
The canonical SMILES for [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate is O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)C1CC1.
What is the InChIKey of [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate?
The InChIKey is SDWXBCNLXWBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO4/c20-13-5-3-11(4-6-13)16-10-23-17-9-14(7-8-15(17)18(16)21)24-19(22)12-1-2-12/h3-10,12H,1-2H2.
What are the key properties of [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate?
[3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate has a molecular weight of 385.21 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-4-oxochromen-7-yl] cyclopropanecarboxylate is sourced from PubChem (CID 2012086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).