[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate

C18H14BrNO5 — CID 1307439

IUPAC[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C18H14BrNO5/c1-20(2)18(22)24-11-7-8-12-15(9-11)23-10-16(17(12)21)25-14-6-4-3-5-13(14)19/h3-10H,1-2H3
InChIKeyMTNMAUACXVEEMH-UHFFFAOYSA-N
MW404.22 g/mol
LogP4.41
Rot. Bonds3

About [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate

[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 1307439) has the molecular formula C18H14BrNO5 and a molecular weight of 404.22 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID1307439
Molecular FormulaC18H14BrNO5
Molecular Weight404.22 g/mol
Exact Mass403.01
IUPAC Name[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1
InChIInChI=1S/C18H14BrNO5/c1-20(2)18(22)24-11-7-8-12-15(9-11)23-10-16(17(12)21)25-14-6-4-3-5-13(14)19/h3-10H,1-2H3
InChIKeyMTNMAUACXVEEMH-UHFFFAOYSA-N
XLogP4.41
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-bromophenoxy)-4-oxochromen-7-yl] phenyl carbonate
CID 23996254
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-bromobenzoate
CID 2024878
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326
2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 2001934
3-(2-bromophenoxy)-7-[2-(4-bromophenyl)-2-oxoethoxy]chromen-4-one
CID 2018465
2-[[2-[3-(2-bromophenoxy)-4-oxochromen-7-yl]oxyacetyl]amino]acetic acid
CID 7139404
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
[3-(2-methoxyphenoxy)-4-oxochromen-7-yl] cyclohexanecarboxylate
CID 2017078
3-[3-(2-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoic acid
CID 22682676
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
CID 20984792

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate (CID 1307439) is [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is MTNMAUACXVEEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO5/c1-20(2)18(22)24-11-7-8-12-15(9-11)23-10-16(17(12)21)25-14-6-4-3-5-13(14)19/h3-10H,1-2H3.
What are the key properties of [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 404.22 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-4-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 1307439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).