4-but-3-enoxy-3-prop-2-enylchromen-2-one

C16H16O3 — CID 11230601

IUPAC4-but-3-enoxy-3-prop-2-enylchromen-2-one
SMILESC=CCCOc1c(CC=C)c(=O)oc2ccccc12
InChIInChI=1S/C16H16O3/c1-3-5-11-18-15-12-9-6-7-10-14(12)19-16(17)13(15)8-4-2/h3-4,6-7,9-10H,1-2,5,8,11H2
InChIKeyQCEGHTSIGNIPQG-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.48
Rot. Bonds6

About 4-but-3-enoxy-3-prop-2-enylchromen-2-one

4-but-3-enoxy-3-prop-2-enylchromen-2-one (PubChem CID 11230601) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-but-3-enoxy-3-prop-2-enylchromen-2-one.

Molecular Properties

Compound Name4-but-3-enoxy-3-prop-2-enylchromen-2-one
PubChem CID11230601
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-but-3-enoxy-3-prop-2-enylchromen-2-one
SMILESC=CCCOc1c(CC=C)c(=O)oc2ccccc12
InChIInChI=1S/C16H16O3/c1-3-5-11-18-15-12-9-6-7-10-14(12)19-16(17)13(15)8-4-2/h3-4,6-7,9-10H,1-2,5,8,11H2
InChIKeyQCEGHTSIGNIPQG-UHFFFAOYSA-N
XLogP3.48
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-prop-2-enylchromen-2-one
CID 54710499
2-but-3-enoxy-1-prop-2-enylnaphthalene
CID 16750888
4-prop-2-enylchromen-2-one
CID 87576645
(3-prop-2-enyl-1-benzofuran-2-yl)carbamic acid
CID 70452250
2-(3,5-difluorophenyl)-3-prop-2-enylchromen-4-one
CID 54442447
2-oxo-4-pent-4-enylchromene-3-carbonitrile
CID 102371513
2-phenyl-3-prop-2-enyl-1-benzofuran
CID 15441762
4-hydroxy-3-(3-methylbut-2-enyl)chromen-2-one
CID 54706607
3,4-diethoxychromen-2-one
CID 90255816
3-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269
3-[(2-oxo-4-prop-2-enoxychromen-3-yl)-(4-phenylphenyl)methyl]-4-prop-2-enoxychromen-2-one
CID 122215598
3,4-diethylchromen-2-one
CID 11680028

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-3-prop-2-enylchromen-2-one?
The IUPAC name of 4-but-3-enoxy-3-prop-2-enylchromen-2-one (CID 11230601) is 4-but-3-enoxy-3-prop-2-enylchromen-2-one.
What is the SMILES notation for 4-but-3-enoxy-3-prop-2-enylchromen-2-one?
The canonical SMILES for 4-but-3-enoxy-3-prop-2-enylchromen-2-one is C=CCCOc1c(CC=C)c(=O)oc2ccccc12.
What is the InChIKey of 4-but-3-enoxy-3-prop-2-enylchromen-2-one?
The InChIKey is QCEGHTSIGNIPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-3-5-11-18-15-12-9-6-7-10-14(12)19-16(17)13(15)8-4-2/h3-4,6-7,9-10H,1-2,5,8,11H2.
What are the key properties of 4-but-3-enoxy-3-prop-2-enylchromen-2-one?
4-but-3-enoxy-3-prop-2-enylchromen-2-one has a molecular weight of 256.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-3-prop-2-enylchromen-2-one is sourced from PubChem (CID 11230601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).