2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one

C21H23ClN2O3 — CID 141386048

IUPAC2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3cc(N4CCN[C@@H](C)C4)ccc3O2)cc1Cl
InChIInChI=1S/C21H23ClN2O3/c1-13-12-24(8-7-23-13)15-4-6-19-16(10-15)18(25)11-21(27-19)14-3-5-20(26-2)17(22)9-14/h3-6,9-10,13,21,23H,7-8,11-12H2,1-2H3/t13-,21?/m0/s1
InChIKeyYQYBIMNFDZARKR-JRTLGTJJSA-N
MW386.88 g/mol
LogP3.85
Rot. Bonds3

About 2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one

2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one (PubChem CID 141386048) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one
PubChem CID141386048
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one
SMILESCOc1ccc(C2CC(=O)c3cc(N4CCN[C@@H](C)C4)ccc3O2)cc1Cl
InChIInChI=1S/C21H23ClN2O3/c1-13-12-24(8-7-23-13)15-4-6-19-16(10-15)18(25)11-21(27-19)14-3-5-20(26-2)17(22)9-14/h3-6,9-10,13,21,23H,7-8,11-12H2,1-2H3/t13-,21?/m0/s1
InChIKeyYQYBIMNFDZARKR-JRTLGTJJSA-N
XLogP3.85
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.85
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-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386085
2-(2-fluoro-4,5-dimethoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one
CID 141386050
2-(3-chloro-4-methoxyphenyl)-6-methyl-2,3-dihydrochromen-4-one
CID 114673668
1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine
CID 64924296
6-chloro-2-(3-fluoro-4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 114672657
2-(6-methoxy-3-pyridinyl)-6-piperazin-1-yl-2,3-dihydrochromen-4-one
CID 141386053
1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride
CID 67103597
2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2922801
6-chloro-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 12073467
(3R)-1-(3-ethyl-4-methoxyphenyl)-3-methylpiperazine
CID 70274970
(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
CID 67332275
[4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine
CID 117026857

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one (CID 141386048) is 2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one is COc1ccc(C2CC(=O)c3cc(N4CCN[C@@H](C)C4)ccc3O2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one?
The InChIKey is YQYBIMNFDZARKR-JRTLGTJJSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-13-12-24(8-7-23-13)15-4-6-19-16(10-15)18(25)11-21(27-19)14-3-5-20(26-2)17(22)9-14/h3-6,9-10,13,21,23H,7-8,11-12H2,1-2H3/t13-,21?/m0/s1.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one?
2-(3-chloro-4-methoxyphenyl)-6-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one has a molecular weight of 386.88 g/mol, XLogP of 3.85, 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-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 141386048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).