[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate

C19H16BrNO6 — CID 70687672

IUPAC[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate
SMILESCOc1ccc(-c2coc3cc(OC(=O)NCCBr)cc(O)c3c2=O)cc1
InChIInChI=1S/C19H16BrNO6/c1-25-12-4-2-11(3-5-12)14-10-26-16-9-13(27-19(24)21-7-6-20)8-15(22)17(16)18(14)23/h2-5,8-10,22H,6-7H2,1H3,(H,21,24)
InChIKeyMFFJXFXUMUVPNE-UHFFFAOYSA-N
MW434.24 g/mol
LogP3.66
Rot. Bonds5

About [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate

[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate (PubChem CID 70687672) has the molecular formula C19H16BrNO6 and a molecular weight of 434.24 g/mol. Its IUPAC name is [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate.

Molecular Properties

Compound Name[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate
PubChem CID70687672
Molecular FormulaC19H16BrNO6
Molecular Weight434.24 g/mol
Exact Mass433.02
IUPAC Name[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate
SMILESCOc1ccc(-c2coc3cc(OC(=O)NCCBr)cc(O)c3c2=O)cc1
InChIInChI=1S/C19H16BrNO6/c1-25-12-4-2-11(3-5-12)14-10-26-16-9-13(27-19(24)21-7-6-20)8-15(22)17(16)18(14)23/h2-5,8-10,22H,6-7H2,1H3,(H,21,24)
InChIKeyMFFJXFXUMUVPNE-UHFFFAOYSA-N
XLogP3.66
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-ethyl-N-methylcarbamate
CID 71664178
2-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-(oxan-4-ylmethyl)acetamide
CID 171340353
3-[4-(4-bromobutoxy)phenyl]-5-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 141260005
5-hydroxy-3-(4-methoxyphenyl)-7-[(4-propan-2-ylphenyl)methoxy]chromen-4-one
CID 163355407
5-hydroxy-3-(4-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 163355414
N-[(2-fluorophenyl)methyl]-2-[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 171324386
7-[tert-butyl(dimethyl)silyl]oxy-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-5-hydroxychromen-4-one
CID 11271963
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate
CID 71664265
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 7067374
7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 163053489
5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 90064063
3-(4-bromophenyl)-7-ethoxy-5-hydroxychromen-4-one
CID 154926299

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate?
The IUPAC name of [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate (CID 70687672) is [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate.
What is the SMILES notation for [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate?
The canonical SMILES for [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate is COc1ccc(-c2coc3cc(OC(=O)NCCBr)cc(O)c3c2=O)cc1.
What is the InChIKey of [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate?
The InChIKey is MFFJXFXUMUVPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO6/c1-25-12-4-2-11(3-5-12)14-10-26-16-9-13(27-19(24)21-7-6-20)8-15(22)17(16)18(14)23/h2-5,8-10,22H,6-7H2,1H3,(H,21,24).
What are the key properties of [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate?
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate has a molecular weight of 434.24 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] N-(2-bromoethyl)carbamate is sourced from PubChem (CID 70687672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).