acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one

C23H24N2O5 — CID 172897042

IUPACacetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one
SMILESCC(=O)O.CC1CN(C(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)CCN1
InChIInChI=1S/C21H20N2O3.C2H4O2/c1-14-13-23(10-9-22-14)20(24)17-7-4-6-15(11-17)18-12-16-5-2-3-8-19(16)26-21(18)25;1-2(3)4/h2-8,11-12,14,22H,9-10,13H2,1H3;1H3,(H,3,4)
InChIKeyOSFUQTHMYZKNBH-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.98
Rot. Bonds2

About acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one

acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one (PubChem CID 172897042) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one.

Molecular Properties

Compound Nameacetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one
PubChem CID172897042
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameacetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one
SMILESCC(=O)O.CC1CN(C(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)CCN1
InChIInChI=1S/C21H20N2O3.C2H4O2/c1-14-13-23(10-9-22-14)20(24)17-7-4-6-15(11-17)18-12-16-5-2-3-8-19(16)26-21(18)25;1-2(3)4/h2-8,11-12,14,22H,9-10,13H2,1H3;1H3,(H,3,4)
InChIKeyOSFUQTHMYZKNBH-UHFFFAOYSA-N
XLogP2.98
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]chromen-2-one
CID 171914664
3-[3-(3-methoxypiperidine-1-carbonyl)phenyl]chromen-2-one
CID 171389799
3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one
CID 95216159
3-[3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]phenyl]chromen-2-one
CID 171385946
3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one
CID 171909101
8-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 171907092
3-[3-(3-amino-1-oxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]chromen-2-one
CID 171910561
3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 171388252
(3-hydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426598
3-[3-[(4aR,7aS)-6,6-dioxo-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carbonyl]phenyl]chromen-2-one
CID 171906441
3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one
CID 171908503
3-methyl-9-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 171912914

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one?
The IUPAC name of acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one (CID 172897042) is acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one.
What is the SMILES notation for acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one?
The canonical SMILES for acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one is CC(=O)O.CC1CN(C(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)CCN1.
What is the InChIKey of acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one?
The InChIKey is OSFUQTHMYZKNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3.C2H4O2/c1-14-13-23(10-9-22-14)20(24)17-7-4-6-15(11-17)18-12-16-5-2-3-8-19(16)26-21(18)25;1-2(3)4/h2-8,11-12,14,22H,9-10,13H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one?
acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one has a molecular weight of 408.45 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one is sourced from PubChem (CID 172897042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).