6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one

C20H20ClN2O4+ — CID 2690286

IUPAC6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(C[NH+]3CCN(C(=O)c4ccco4)CC3)c2cc1Cl
InChIInChI=1S/C20H19ClN2O4/c1-13-9-18-15(11-16(13)21)14(10-19(24)27-18)12-22-4-6-23(7-5-22)20(25)17-3-2-8-26-17/h2-3,8-11H,4-7,12H2,1H3/p+1
InChIKeyLDKFYIDHBWXOTQ-UHFFFAOYSA-O
MW387.84 g/mol
LogP1.89
Rot. Bonds3

About 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one

6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one (PubChem CID 2690286) has the molecular formula C20H20ClN2O4+ and a molecular weight of 387.84 g/mol. Its IUPAC name is 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
PubChem CID2690286
Molecular FormulaC20H20ClN2O4+
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(C[NH+]3CCN(C(=O)c4ccco4)CC3)c2cc1Cl
InChIInChI=1S/C20H19ClN2O4/c1-13-9-18-15(11-16(13)21)14(10-19(24)27-18)12-22-4-6-23(7-5-22)20(25)17-3-2-8-26-17/h2-3,8-11H,4-7,12H2,1H3/p+1
InChIKeyLDKFYIDHBWXOTQ-UHFFFAOYSA-O
XLogP1.89
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 8548683
6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2124723
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55368710
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 16534296
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-ethyl-2-oxochromen-7-olate
CID 44664592
[4-[(3-bromophenyl)methyl]piperazin-4-ium-1-yl]-(furan-2-yl)methanone
CID 4742822
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
CID 9255903
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one (CID 2690286) is 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(C[NH+]3CCN(C(=O)c4ccco4)CC3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one?
The InChIKey is LDKFYIDHBWXOTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN2O4/c1-13-9-18-15(11-16(13)21)14(10-19(24)27-18)12-22-4-6-23(7-5-22)20(25)17-3-2-8-26-17/h2-3,8-11H,4-7,12H2,1H3/p+1.
What are the key properties of 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one?
6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one has a molecular weight of 387.84 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 2690286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).