6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one

C17H18BrNO4 — CID 72715692

IUPAC6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one
SMILESCCOc1cc(Br)cc2cc(C(=O)N3CCCCC3)c(=O)oc12
InChIInChI=1S/C17H18BrNO4/c1-2-22-14-10-12(18)8-11-9-13(17(21)23-15(11)14)16(20)19-6-4-3-5-7-19/h8-10H,2-7H2,1H3
InChIKeyCZMJHEQFPMBBHU-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.58
Rot. Bonds3

About 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one

6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one (PubChem CID 72715692) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one
PubChem CID72715692
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one
SMILESCCOc1cc(Br)cc2cc(C(=O)N3CCCCC3)c(=O)oc12
InChIInChI=1S/C17H18BrNO4/c1-2-22-14-10-12(18)8-11-9-13(17(21)23-15(11)14)16(20)19-6-4-3-5-7-19/h8-10H,2-7H2,1H3
InChIKeyCZMJHEQFPMBBHU-UHFFFAOYSA-N
XLogP3.58
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-8-ethoxy-3-(pyrrolidine-1-carbonyl)chromen-2-one
CID 3165150
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
6,8-dibromo-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]chromen-2-one
CID 19132776
6-bromo-8-methoxy-3-(4-pyridin-1-ium-2-ylpiperazine-1-carbonyl)chromen-2-one
CID 2223488
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
(4-bromo-2-ethoxy-5-fluorophenyl)-piperidin-1-ylmethanone
CID 164882888
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
2-[2-[4-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 25252556
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
3-[4-(6-cyclopropylpyridazin-3-yl)piperazine-1-carbonyl]-8-ethoxychromen-2-one
CID 122279257

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one?
The IUPAC name of 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one (CID 72715692) is 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one?
The canonical SMILES for 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one is CCOc1cc(Br)cc2cc(C(=O)N3CCCCC3)c(=O)oc12.
What is the InChIKey of 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one?
The InChIKey is CZMJHEQFPMBBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-2-22-14-10-12(18)8-11-9-13(17(21)23-15(11)14)16(20)19-6-4-3-5-7-19/h8-10H,2-7H2,1H3.
What are the key properties of 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one?
6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one has a molecular weight of 380.24 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-ethoxy-3-(piperidine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 72715692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).