4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one

C17H19NO3 — CID 141195435

IUPAC4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one
SMILESO=C(CCCOc1ccc2c(c1)CCCO2)n1cccc1
InChIInChI=1S/C17H19NO3/c19-17(18-9-1-2-10-18)6-4-11-20-15-7-8-16-14(13-15)5-3-12-21-16/h1-2,7-10,13H,3-6,11-12H2
InChIKeyNSQONCRNOYKJOB-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.31
Rot. Bonds5

About 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one

4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one (PubChem CID 141195435) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one
PubChem CID141195435
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one
SMILESO=C(CCCOc1ccc2c(c1)CCCO2)n1cccc1
InChIInChI=1S/C17H19NO3/c19-17(18-9-1-2-10-18)6-4-11-20-15-7-8-16-14(13-15)5-3-12-21-16/h1-2,7-10,13H,3-6,11-12H2
InChIKeyNSQONCRNOYKJOB-UHFFFAOYSA-N
XLogP3.31
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dihydro-2H-chromen-6-yloxy)propyl]pyrrole
CID 174585174
3-(3,4-dihydro-2H-chromen-6-yloxy)-1-piperidin-1-ylpropan-1-one
CID 141195466
3-(3,4-dihydro-2H-chromen-6-yloxy)-N,N-dimethylpropanamide
CID 141195389
4-(3,4-dihydro-2H-chromen-7-yloxy)-N,N-dimethylbutanamide
CID 141195387
6-[5-(3-ethoxypropoxy)pentoxy]-3,4-dihydro-2H-chromene
CID 170004659
3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
CID 130250466
3,4-dihydro-2H-chromen-6-yl dihydrogen phosphate
CID 54141331
5-(2,3-dihydro-1H-inden-5-yloxy)pentan-2-one
CID 43793468
3,4-dihydro-2H-chromen-6-yl 2-(4-methylpiperazin-1-yl)benzoate
CID 167777126
3-(3,4-dihydro-2H-chromen-7-yloxy)-N,N-diethylpropanamide
CID 141195353
6-(4-oxopentoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 62033294
N-benzyl-3-(3,4-dihydro-2H-chromen-6-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 12918943

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one (CID 141195435) is 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one is O=C(CCCOc1ccc2c(c1)CCCO2)n1cccc1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one?
The InChIKey is NSQONCRNOYKJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-17(18-9-1-2-10-18)6-4-11-20-15-7-8-16-14(13-15)5-3-12-21-16/h1-2,7-10,13H,3-6,11-12H2.
What are the key properties of 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one?
4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one has a molecular weight of 285.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-6-yloxy)-1-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 141195435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).