3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one

C22H21NO4 — CID 171908503

IUPAC3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one
SMILESCC[C@H]1COCCN1C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H21NO4/c1-2-18-14-26-11-10-23(18)21(24)17-8-5-7-15(12-17)19-13-16-6-3-4-9-20(16)27-22(19)25/h3-9,12-13,18H,2,10-11,14H2,1H3/t18-/m0/s1
InChIKeyHMWLQFIRHOHGFZ-SFHVURJKSA-N
MW363.41 g/mol
LogP3.71
Rot. Bonds3

About 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one

3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one (PubChem CID 171908503) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one
PubChem CID171908503
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one
SMILESCC[C@H]1COCCN1C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H21NO4/c1-2-18-14-26-11-10-23(18)21(24)17-8-5-7-15(12-17)19-13-16-6-3-4-9-20(16)27-22(19)25/h3-9,12-13,18H,2,10-11,14H2,1H3/t18-/m0/s1
InChIKeyHMWLQFIRHOHGFZ-SFHVURJKSA-N
XLogP3.71
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.71
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

3-[3-[4-(1-hydroxypropyl)piperidine-1-carbonyl]phenyl]chromen-2-one
CID 171385946
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
acetic acid;3-[3-(3-methylpiperazine-1-carbonyl)phenyl]chromen-2-one
CID 172897042
3-[3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]chromen-2-one
CID 95216159
3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 171388252
[3-(2-methoxyphenyl)phenyl]-(3-propylmorpholin-4-yl)methanone
CID 91777127
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-(3-amino-1-oxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]chromen-2-one
CID 171910561
N-ethyl-N-(3-morpholin-4-ylpropyl)-3-(2-oxochromen-3-yl)benzamide
CID 171909408
[3-(2-fluorophenyl)phenyl]-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 91790121
3-(3-ethylmorpholine-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 43613610

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one?
The IUPAC name of 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one (CID 171908503) is 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one.
What is the SMILES notation for 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one?
The canonical SMILES for 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one is CC[C@H]1COCCN1C(=O)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one?
The InChIKey is HMWLQFIRHOHGFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21NO4/c1-2-18-14-26-11-10-23(18)21(24)17-8-5-7-15(12-17)19-13-16-6-3-4-9-20(16)27-22(19)25/h3-9,12-13,18H,2,10-11,14H2,1H3/t18-/m0/s1.
What are the key properties of 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one?
3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one has a molecular weight of 363.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one is sourced from PubChem (CID 171908503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).