methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate

C17H18BrNO5 — CID 3803342

IUPACmethyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H18BrNO5/c1-23-15(20)5-3-2-4-8-19-16(21)13-10-11-9-12(18)6-7-14(11)24-17(13)22/h6-7,9-10H,2-5,8H2,1H3,(H,19,21)
InChIKeyDOMRKFMWANPQMS-UHFFFAOYSA-N
MW396.24 g/mol
LogP3.02
Rot. Bonds7

About methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate

methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate (PubChem CID 3803342) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate
PubChem CID3803342
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Namemethyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H18BrNO5/c1-23-15(20)5-3-2-4-8-19-16(21)13-10-11-9-12(18)6-7-14(11)24-17(13)22/h6-7,9-10H,2-5,8H2,1H3,(H,19,21)
InChIKeyDOMRKFMWANPQMS-UHFFFAOYSA-N
XLogP3.02
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]acetate
CID 3769308
6-bromo-2-oxo-N-(3-phenylpropyl)chromene-3-carboxamide
CID 3816186
6-methoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 2148152
methyl 4-[(5-bromo-2-methoxybenzoyl)amino]butanoate
CID 113241279
6-bromo-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 2484379
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
6-bromo-N-[2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]ethyl]-2-oxochromene-3-carboxamide
CID 121062024
5-bromo-N-pentyl-1-benzofuran-2-carboxamide
CID 19225268
5-bromo-N-[8-[(5-bromo-2-methoxybenzoyl)amino]octyl]-2-methoxybenzamide
CID 17233433
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
6-bromo-N-(4-ethoxyphenyl)-2-oxochromene-3-carboxamide
CID 1363456

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate (CID 3803342) is methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate?
The InChIKey is DOMRKFMWANPQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-23-15(20)5-3-2-4-8-19-16(21)13-10-11-9-12(18)6-7-14(11)24-17(13)22/h6-7,9-10H,2-5,8H2,1H3,(H,19,21).
What are the key properties of methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate?
methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate has a molecular weight of 396.24 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-bromo-2-oxochromene-3-carbonyl)amino]hexanoate is sourced from PubChem (CID 3803342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).