ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate

C16H17ClN2O6 — CID 102346258

IUPACethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)c1coc2cc(C)c(Cl)cc2c1=O
InChIInChI=1S/C16H17ClN2O6/c1-4-23-15(21)18-19(16(22)24-5-2)12-8-25-13-6-9(3)11(17)7-10(13)14(12)20/h6-8H,4-5H2,1-3H3,(H,18,21)
InChIKeyRKQKHQKWPCKJRX-UHFFFAOYSA-N
MW368.77 g/mol
LogP3.38
Rot. Bonds3

About ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate

ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate (PubChem CID 102346258) has the molecular formula C16H17ClN2O6 and a molecular weight of 368.77 g/mol. Its IUPAC name is ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nameethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate
PubChem CID102346258
Molecular FormulaC16H17ClN2O6
Molecular Weight368.77 g/mol
Exact Mass368.08
IUPAC Nameethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)c1coc2cc(C)c(Cl)cc2c1=O
InChIInChI=1S/C16H17ClN2O6/c1-4-23-15(21)18-19(16(22)24-5-2)12-8-25-13-6-9(3)11(17)7-10(13)14(12)20/h6-8H,4-5H2,1-3H3,(H,18,21)
InChIKeyRKQKHQKWPCKJRX-UHFFFAOYSA-N
XLogP3.38
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N,N-dimethylacetamide
CID 2986395
N-[(2R)-butan-2-yl]-2-(5-chloro-6-methyl-1-benzofuran-3-yl)acetamide
CID 7393915
6-chloro-N-(2-ethoxyphenyl)-7-methyl-4-oxochromene-3-carboxamide
CID 35132530
ethyl N-(ethoxycarbonylamino)-N-naphthalen-1-ylcarbamate
CID 15532326
3-(2-amino-3-hydroxypropyl)-6-chloro-7-methylchromen-4-one;hydrochloride
CID 170892270
ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate
CID 8799739
2-[(6-chloro-7-methyl-4-oxochromen-3-yl)methylideneamino]-1-hydroxyguanidine
CID 54192738
ethyl N-(5-chloro-2-iodo-4-methylphenyl)carbamate
CID 131846229
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(3-methoxyphenyl)acetamide
CID 18871993
ethyl (2S)-2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanoate
CID 7747648
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-[(3S,4R)-4-methoxyoxolan-3-yl]acetamide
CID 131938136

Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate (CID 102346258) is ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OCC)c1coc2cc(C)c(Cl)cc2c1=O.
What is the InChIKey of ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate?
The InChIKey is RKQKHQKWPCKJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6/c1-4-23-15(21)18-19(16(22)24-5-2)12-8-25-13-6-9(3)11(17)7-10(13)14(12)20/h6-8H,4-5H2,1-3H3,(H,18,21).
What are the key properties of ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate?
ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate has a molecular weight of 368.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-chloro-7-methyl-4-oxochromen-3-yl)-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 102346258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).