2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one

C20H21ClN2O3 — CID 141386085

IUPAC2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3cc(N4CCNCC4)ccc3O2)cc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-25-19-4-2-13(10-16(19)21)20-12-17(24)15-11-14(3-5-18(15)26-20)23-8-6-22-7-9-23/h2-5,10-11,20,22H,6-9,12H2,1H3
InChIKeyFSAKSHSOTUXGET-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.46
Rot. Bonds3

About 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one

2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one (PubChem CID 141386085) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
PubChem CID141386085
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3cc(N4CCNCC4)ccc3O2)cc1Cl
InChIInChI=1S/C20H21ClN2O3/c1-25-19-4-2-13(10-16(19)21)20-12-17(24)15-11-14(3-5-18(15)26-20)23-8-6-22-7-9-23/h2-5,10-11,20,22H,6-9,12H2,1H3
InChIKeyFSAKSHSOTUXGET-UHFFFAOYSA-N
XLogP3.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one
CID 141386048
2-(3-chloro-4-methoxyphenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 114673668
2-(6-methoxy-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386053
2-(5-fluoro-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386086
6-chloro-2-(3-fluoro-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 114672657
2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2922801
2-(4-methyl-1,3-thiazol-2-yl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386037
2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one
CID 141386050
6-chloro-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 12073467
6-chloro-2-(3,4-dichlorophenyl)-2,3-dihydrochromen-4-one
CID 114672781
7-piperazin-1-yl-3-(3-sulfanylphenyl)-3,4-dihydroisochromen-1-one
CID 141374732
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one (CID 141386085) is 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one is COc1ccc(C2CC(=O)c3cc(N4CCNCC4)ccc3O2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one?
The InChIKey is FSAKSHSOTUXGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-25-19-4-2-13(10-16(19)21)20-12-17(24)15-11-14(3-5-18(15)26-20)23-8-6-22-7-9-23/h2-5,10-11,20,22H,6-9,12H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one?
2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one has a molecular weight of 372.85 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 141386085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).