3,4-diethoxychromen-2-one

C13H14O4 — CID 90255816

IUPAC3,4-diethoxychromen-2-one
SMILESCCOc1c(OCC)c2ccccc2oc1=O
InChIInChI=1S/C13H14O4/c1-3-15-11-9-7-5-6-8-10(9)17-13(14)12(11)16-4-2/h5-8H,3-4H2,1-2H3
InChIKeyDXDRABCBYTXSBZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.59
Rot. Bonds4

About 3,4-diethoxychromen-2-one

3,4-diethoxychromen-2-one (PubChem CID 90255816) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3,4-diethoxychromen-2-one.

Molecular Properties

Compound Name3,4-diethoxychromen-2-one
PubChem CID90255816
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3,4-diethoxychromen-2-one
SMILESCCOc1c(OCC)c2ccccc2oc1=O
InChIInChI=1S/C13H14O4/c1-3-15-11-9-7-5-6-8-10(9)17-13(14)12(11)16-4-2/h5-8H,3-4H2,1-2H3
InChIKeyDXDRABCBYTXSBZ-UHFFFAOYSA-N
XLogP2.59
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.59
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

4-ethoxy-3-nitrochromen-2-one
CID 767060
4-ethoxychromen-2-one
CID 688703
3,4-diethylchromen-2-one
CID 11680028
3-(methoxymethoxy)-4-methylchromen-2-one
CID 90835819
2-ethoxyxanthen-9-one
CID 14150405
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668
propane;xanthen-9-one
CID 90876458
(4-methyl-2-oxochromen-3-yl) propanoate
CID 155490260
dibenzofuran;ethanol
CID 174821059
4-hydroxy-3-methylchromen-2-one
CID 54687016
3-chloro-4-phenylmethoxychromen-2-one
CID 15532422
naphtho[1,2-c]chromen-5-one
CID 102526290

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxychromen-2-one?
The IUPAC name of 3,4-diethoxychromen-2-one (CID 90255816) is 3,4-diethoxychromen-2-one.
What is the SMILES notation for 3,4-diethoxychromen-2-one?
The canonical SMILES for 3,4-diethoxychromen-2-one is CCOc1c(OCC)c2ccccc2oc1=O.
What is the InChIKey of 3,4-diethoxychromen-2-one?
The InChIKey is DXDRABCBYTXSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-15-11-9-7-5-6-8-10(9)17-13(14)12(11)16-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 3,4-diethoxychromen-2-one?
3,4-diethoxychromen-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxychromen-2-one is sourced from PubChem (CID 90255816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).